Canonical, grand-canonical and isothermal/isobaric ensemble Monte Carlo simulations and their analysis
=== Mihaly Mezei ===
Computer word size: 32 bits Largest real and double= 0.70E+38 0.10+301 Number of bits per word in a bitmap= 31
Maximum number of atoms=15996, solvents+1=3000, solute atoms=4000, solvent atoms/molecule=4
Program was last modified on 07/19/1010, simulation and proximity common blocks were last modified on 07/09/2010 and 02/12/2009, resp.
Date: Tue Jul 20 00:10:53 2010
Unix hostname: atlas.physbio.mssm.edu
Unix directory: /hosts/atlas/homes/mezei/.www/mmc/examples
MMC> Input line 1 : !IV.9. Finite difference thermodynamic integration
MMC> Input line 2 :
MMC> Input line 3 : !This is a example combines an other two free energy simulation
MMC> Input line 4 : !types. It calculates the Helmholtz free energy
MMC> Input line 5 : !difference between ethanol and acetone in water, using the finite
MMC> Input line 6 : !differenece thermdynamic integration. The integrand at
MMC> Input line 7 : !each quadrature point is obtained by the popular perturbation method.
MMC> Input line 8 :
MMC> Input line 9 : FILE pm 50
MMC> Input line 10 : TITL Perturbation method test ethane - acetaldehyde
MMC> Input line 11 : TITL 3-point Gaussian quadrature (probably inadequate)
MMC> Input line 12 : HRDW VC32
MMC> Input line 13 : SVVC SPCC 10.0
MMC> Input line 14 : SUVC MICC
MMC> Input line 15 : PBCN FCC 19.57563
MMC> Input line 16 : TEMP 298 | NSLV 500
MMC> Input line 17 : STEP 0.10 10.0 0.55 30.0 30
MMC> Input line 18 : SVPT TIP3 TIP3
MMC> Input line 19 : SUPT CHRM
MMC> Input line 20 : !Lambda=0.112702 run
MMC> Input line 21 : FREE PMLI CCMX
MMC> Input line 23 : SLTA SMPL MMC FILE 16 16 8 16 1
>>>>> OVERRIDE: solute atom group numbers starting at 9 have been incremented by 1
Number of different atom types found in the solute= 4
MMC> Input line 24 : CNFG READ ASCI NOFX
+++++ Solute coordinates c0,c1 on file pm.50.crd have been permanently modified to
(1- 0.1027) * c0 + 0.1027 * c1 and (1- 0.1227) * c0 + 0.1227 * c1
MMC> Input line 25 : !Equilibrate
MMC> Input line 26 : RUNS 1000000 100000 1000000 1000000 100000
Maximum difference between solute coordinates on file pm.50.crd and the input file = 0.00000 A
----- WARNING: Solvent 133 was reset into the cell (COM= 3.73058 -4.38555 15.17183)
----- WARNING: Solvent 206 was reset into the cell (COM= 5.86076 -10.14500 9.41601)
----- WARNING: Solvent 473 was reset into the cell (COM= -11.39865 8.15196 5.35822)
R U N I N F O R M A T I O N:
TITL: Perturbation method test ethane - acetaldehyde
TITL: 3-point Gaussian quadrature (probably inadequate)
FILE: Run number=50
Estimated memory use: over 58.0 Mb
Checkpoint file=pm.50.ckp - unit number= 11
Estimated size: over 24.7 Mb
Canonical ensemble
RUNS: Number of Monte Carlo steps to run= 1000000
Result summary printed at every 100000 steps
Checkpoint file saved at every 2500000 steps
Control function block size= 100000 steps
Full results printed and bulk distributions saved at every 1000000 steps
SEED: Random number seed=54080.*2^48 + 24115.*2^32 + 58593.*2^16 + 30404. Scrambler seed= 0
DSTC: Bulk solute and solvent distribution functions are not calculated at all
SLFT: The program will stop after a failed startup self test
SLFT: The program will make an attempt to fix after a failed compulsory self test
Energy Virial Torsion angle COM Rot matrix solute pos D12 D13
SLFT: Self test tolerances: 0.1E-03 0.1E-02 0.100 0.1E-02 0.1E-03 0.1E-02 0.2E+00 0.3E+00
P O T E N T I A L F U N C T I O N I N F O R M A T I O N:
HRDW: Energy calculation uses 32-bit vector routines
SUPT: There are 16 solute atoms using the potential library Charmm (Parm 22)
MIXR: Lennard-Jones epsilon and sigma parameters combine with geometric and arithmetic mean rule, respectively
SVPT: Solvent: 3 point charges + LJ on oxygen (TIP3P, etc.) water
Parameter values: c6(LJ)= 595.0 kcal-A**6/mol c12(LJ)= 582000.0 kcal-A**12/mol hydrogen charge= 0.4170 electron
Source of parameters: TIP3P
SLVA: The solvent parameters for solute-solvent interactions are implied by the solute
SUVC: Solute-solvent interactions use the minimum image convention
SVVC: Solvent-solvent interactions use a 10.0000 A spherical cutoff
SUVC: Solute-solvent interactions are calculated using PBC-based distances from the center-of-mass of the whole solute
INCT: No inner-core modification will be done on the solvent-solvent potential
C@NA: Bitmap is handled with ARITHMETICAL operations
SVVC: Cutoff for near-neighbour table inclusion= 12.00 A
S T A R T I N G C O N F I G U R A T I O N I N F O R M A T I O N:
CNFG: Initial configuration: read from configuration file
CNFG: Configuration file pm.50.crd is formatted - unit number= 10
F R E E E N E R G Y I N F O R M A T I O N:
FREE PMLI: Perturbation method calculation with U=0.500 E1 + 0.500 * E0
Initial state: 0.000 E1 + 1.000 E0 final state: 1.000 * E1 + 0.000 E0
+++++ TICA PMNL: Input solute coordinates c0,c1 were modified to (1-0.1027) * c0 + 0.1027 * c1 and (1-0.1227) * c0 + 0.1227 * c1
to define a window for perturbation calculation
Similar modifications have been performed on the potential coefficients
Solute coordinates on file pm.50.crd have also been modified
S A M P L I N G I N F O R M A T I O N:
STEP: Solute is perturbed at every 30-th step
STEP: Solute shift size= 0.1000 A Solute rotation angle= 10.0000 degrees
STEP: Solvent shift size= 0.5500 A Solvent rotation angle= 30.0000 degrees
SAMP: Regular Metropolis Monte Carlo moves are performed inside a cube
TDIS: Rotations and torsion magnitudes are uniformly distributed
NMVP: Solvents with acceptance rate less than 2% will be listed with their distance to the nearest solute atom
MOVE: Selection strategy for molecules to be moved: random-uniform
STPS: Stepsizes will be scaled down when a molecule is found unmoved after 100 cycles
S Y S T E M I N F O R M A T I O N:
PBCN: Boundary conditions: face-centered cubic
Unit cell parameter= 19.57563 A
Radius of the cells inscribed sphere= 13.84206 A
Radius of the cells circumscribed sphere= 19.57563 A
The volume of the simulation cell= 15002.97070 A**3
Density= 1.001149 g/ml
TEMP: Temperature= 298.0000 Kelvin
NSLV: Number of solvents= 500 Number of atoms= 1516
SLTA: Solute: number of atoms= 16 consisting of 2 molecules(see mmc.html for the explanation of the items below)
number of free energy atoms= 16 free energy molecules= 2
SLTA: pf code lib label fcg x y z charge eps sigma molec grp mov res atom rslta ixgr grp
1 C 19 CHRM CT3 -0.744 -0.010 -0.197 -0.270 0.080 3.671 1 1 ETHL C1 1.600
2 H 23 CHRM HA -1.037 -1.012 -0.432 0.090 0.022 2.352 1 1 ETHL H1 1.200
3 H 23 CHRM HA -1.335 0.352 0.618 0.090 0.022 2.352 1 1 ETHL H1 1.200
4 H 23 CHRM HA -0.896 0.615 -1.052 0.090 0.022 2.352 1 1 ETHL H1 1.200
5 C 19 CHRM CT3 GM 0.744 0.011 0.197 -0.200 0.080 3.671 1 1 ETHL C2 1.600
6 H 23 CHRM HA 0.896 -0.615 1.052 0.090 0.022 2.352 1 1 ETHL H2 1.200
7 H 23 CHRM HA 1.335 -0.352 -0.618 0.029 0.022 2.352 1 1 ETHL H2 1.200
8 H 23 CHRM HA 1.037 1.012 0.432 0.081 0.022 2.352 1 1 ETHL H2 1.200
................................................................................................
9 C 19 CHRM CT3 -0.744 -0.010 -0.197 -0.270 0.080 3.671 2 2 ETHL C1 1.600
10 H 23 CHRM HA -1.037 -1.012 -0.432 0.090 0.022 2.352 2 2 ETHL H1 1.200
11 H 23 CHRM HA -1.335 0.352 0.618 0.090 0.022 2.352 2 2 ETHL H1 1.200
12 H 23 CHRM HA -0.896 0.615 -1.052 0.090 0.022 2.352 2 2 ETHL H1 1.200
13 C 1 CHRM C C=O GM 0.744 0.011 0.197 -0.187 0.110 3.564 2 2 ETHL C2 1.600
14 H 23 CHRM HA 0.896 -0.615 1.052 0.090 0.022 2.352 2 2 ETHL H2 1.200
15 O 43 CHRM O C=O 1.335 -0.352 -0.618 0.018 0.120 3.029 2 2 ETHL H2 1.400
16 H 23 CHRM HA 1.037 1.012 0.432 0.079 0.022 2.352 2 2 ETHL H2 1.200
Centers of mass and total masses for the solute copies:
Center of mass: 0.00001 0.00000 0.00000 Mass= 30.07012 a.m.u.
Center of mass: 0.44411 -0.11698 -0.20570 Mass= 45.06155 a.m.u.
Dipole moments and charges for the solute copies:
Dipole moment components: -0.0385 0.0127 0.0472 absolute value= 0.0622 A*electron Total charge= 0.0000 electron
Dipole moment components: -0.0460 0.0151 0.0564 absolute value= 0.0744 A*electron Total charge= 0.0000 electron
Solute groups (residues):
from to charge radius from to charge radius from to charge radius
1 ETHL 1 - 8 0.00000 2.15 2 ETHL 9 - 16 0.00000 2.15
Solute molecules:
from to charge nring radius from to charge nring radius from to charge nring radius
1 - 8 0.00000 0 2.15 9 - 16 0.00000 0 2.15
Number of C - H bonds= 11
Number of C - C bonds= 2
Number of O - C bonds= 1
Total number of bonds= 14
The number of H atoms in the solute= 11
The number of C atoms in the solute= 4
The number of O atoms in the solute= 1
SLVA: Description of the solvent interacting with each other (solute-solvent interactions may use different values)
SLVA: atno x y z charge epsilon sigma
1 O 8 C 0.000000 0.000000 0.000000 -0.834000 0.15207 3.15066 HOH O
2 H 1 0.585882 0.000000 0.756950 0.417000 0.00000 0.00000 HOH H1
3 H 1 0.585882 0.000000 -0.756950 0.417000 0.00000 0.00000 HOH H2
Center of mass: 0.06556 0.00000 0.00000 Mass= 18.01534 a.m.u.
Dipole moment components: 0.4886 0.0000 0.0000 absolute value= 0.4886 A*electron Total charge= 0.0000 electron
Maximum radius of the solute= 1.814 A for atom 11
Starting configuration:
Total Solute-solvent Solvent-solvent Solute-solute Intramolecular Field
Energy: 0.23731214E+03 -.53537037E+01 0.22980711E+03 0.00000000E+00 0.12858741E+02 0.00000000E+00 kcal/mol
Nonbonded inter Nonbonded intra 1-4 Torsion
Solute energy terms: 0.00000000E+00 0.00000000E+00 0.12858741E+02 0.00000000E+00 kcal/mol
Virial sums (total, solute-solvent, solvent-solvent): -.30769486E+05 0.16344387E+02 -.30785830E+05
Solute-solvent energy terms: 0.24596E+01 (1/r**12) -0.75270E+01 (1/r**6) -0.28631E+00 (1/r) Solvent energy/molec= 0.460 kcal/mol
Full self test passed (is= 501 Nmc= 0) Edev= 0.711E-14
Full self test passed (is= 1 Nmc= 0) Edev= 0.711E-14
Solute coordination number accumulation is turned off
N= 100000 E=-.4439554E+04 <E>= -3695.06 Emn= -4458.2 ( 99K) Emx= 237.3 ( 0K) Us= -5.31 a=0.30 m= 307 MOV R
E0,E1= -0.479332E+01 -0.467895E+01 <E0>,<E1>=-0.5307820E+01-0.5308106E+01 <Us(12,6,1)>= 5.7135 -10.5864 -0.4350
N= 200000 E=-.4619041E+04 <E>= -4139.11 Emn= -4680.6 ( 191K) Emx= 237.3 ( 0K) Us= -5.30 a=0.28 m= 30 MOV R
E0,E1= -0.498324E+01 -0.498013E+01 <E0>,<E1>=-0.5296207E+01-0.5302661E+01 <Us(12,6,1)>= 5.5017 -10.5222 -0.2790
N= 300000 E=-.4638936E+04 <E>= -4309.28 Emn= -4717.3 ( 295K) Emx= 237.3 ( 0K) Us= -5.36 a=0.88 m= 0 MOV A
E0,E1= -0.387917E+01 -0.378475E+01 <E0>,<E1>=-0.5353335E+01-0.5368164E+01 <Us(12,6,1)>= 5.6788 -10.7789 -0.2606
N= 400000 E=-.4719508E+04 <E>= -4408.20 Emn= -4778.1 ( 397K) Emx= 237.3 ( 0K) Us= -5.51 a=0.28 m= 175 MOV R
E0,E1= -0.538687E+01 -0.542298E+01 <E0>,<E1>=-0.5501060E+01-0.5521963E+01 <Us(12,6,1)>= 5.8336 -11.1020 -0.2431
N= 500000 E=-.4744677E+04 <E>= -4475.75 Emn= -4794.5 ( 476K) Emx= 237.3 ( 0K) Us= -5.62 a=0.27 m= 441 MOV R
E0,E1= -0.647035E+01 -0.655268E+01 <E0>,<E1>=-0.5607092E+01-0.5634144E+01 <Us(12,6,1)>= 5.8766 -11.2112 -0.2860
N= 600000 E=-.4796648E+04 <E>= -4522.01 Emn= -4801.0 ( 565K) Emx= 237.3 ( 0K) Us= -5.68 a=0.88 m= 0 MOV A
E0,E1= -0.613684E+01 -0.615647E+01 <E0>,<E1>=-0.5668466E+01-0.5696437E+01 <Us(12,6,1)>= 5.6800 -11.0793 -0.2832
N= 700000 E=-.4731536E+04 <E>= -4557.41 Emn= -4818.3 ( 639K) Emx= 237.3 ( 0K) Us= -5.75 a=0.27 m= 152 MOV R
E0,E1= -0.453074E+01 -0.451691E+01 <E0>,<E1>=-0.5734128E+01-0.5761983E+01 <Us(12,6,1)>= 5.4677 -10.9418 -0.2740
N= 800000 E=-.4784663E+04 <E>= -4584.78 Emn= -4840.4 ( 776K) Emx= 237.3 ( 0K) Us= -5.70 a=0.27 m= 289 MOV R
E0,E1= -0.442859E+01 -0.448900E+01 <E0>,<E1>=-0.5688739E+01-0.5714843E+01 <Us(12,6,1)>= 5.4957 -10.9687 -0.2289
N= 900000 E=-.4774480E+04 <E>= -4606.34 Emn= -4840.4 ( 776K) Emx= 237.3 ( 0K) Us= -5.66 a=0.89 m= 0 MOV A
E0,E1= -0.561204E+01 -0.570019E+01 <E0>,<E1>=-0.5650896E+01-0.5676446E+01 <Us(12,6,1)>= 5.4917 -10.9488 -0.2066
N=1000000 E=-.4832251E+04 <E>= -4626.32 Emn= -4865.3 ( 973K) Emx= 237.3 ( 0K) Us= -5.60 a=0.27 m= 152 MOV R
E0,E1= -0.418031E+01 -0.417172E+01 <E0>,<E1>=-0.5584374E+01-0.5609066E+01 <Us(12,6,1)>= 5.6078 -11.0113 -0.1932
ENERGY RESULTS:
Total energy average= -4626.32411 kcal/mol
Total energy square average = 21587284.55547
Standard deviation = 429.42963 Range= 5102.640 kcal/mol
Constant volume excess heat capacity= 2086.01 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.59733E+02 kcal/mol
Solute-solvent energy= -5.5967 SD= 0.8578 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -5.5896 SD= 0.87 kcal/mol Correlation coefficient= 0.99925
Solute solvent energy with inscribed sphere cutoff reweighted average= -5.6035 kcal/mol
Solute-solvent energy contributions: 0.56078E+01 (1/r**12) -0.11011E+02 (1/r**6) -0.19321E+00 (1/r) kcal/mol
Pressure= 0.832048E+03 atm Virial sum= 0.343844E+03 kcal/mol/A Solute virial sum= -0.143592E-14 kcal/mol/A
Virial sum components= 0.138751E+03 0.927376E+02 0.112355E+03
Solute virial sum components: -0.150705E-15 -0.861390E-15 -0.423821E-15
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.11270
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.11270)-A'( 0.12270)=+kT*ln <E( 0.10270)-E( 0.11270)>=-.117673E-01 kcal/mol
A'( 0.12270)-A'( 0.11270)=-kT*ln <E( 0.12270)-E( 0.11270)>=-.129152E-01 kcal/mol
A'( 0.12270)-A'( 0.10270)=A'( 0.11270)-A'( 0.10270)+A'( 0.12270)-A'( 0.11270)=-0.24682E-01
<E(cplpar=0.103)> (in the cplpar=0.103 ensemble)= -5.569484 kcal/mol (for consistency check)
<E(cplpar=0.123)> (in the cplpar=0.123 ensemble)= -5.625716 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.17975 (at Nmc= 17616) 0.35484 (at Nmc= 715379) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.101605E+01 0.986113E+00
The energy difference at the initial configuration= -0.042392 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 12550
The solute has been perturbed 33333 times moved 29445 times
Maximum solvent acceptance rate= 0.729 at stepsize 0.02 max/2 at 0.19 max/3 at 0.27 max/5 at 0.36
Maximum of Pacc*|r| at |r|= 0.210 Maximum of Pacc*|r|**2 at |r|= 0.438
Testing for solvents not moved in 32 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Solvent 1 c= 6.9 -4.3 8.6 Eb= -23.789 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 36 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 32 successive trys
Largest number of successive rejections= 36 (for solvent 1)
The smallest, largest and mean solvent acceptance rates= 0.17738 0.37686 0.26595
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 2.4 A
The average translational and rotational displacements per solvent step= 0.232912 A ; 6.92735 degrees
The total displacement of the solvent system= 54.114014 A
The average solvent displacement square= 5.844964 A**2
The average total solvent displacement= 2.203971 A SD= 0.993718 A
The minimum and maximum total solvent displacements= 0.337460 5.850026 A
Average translational correlation between successive solvent moves= -0.16579
The acceptance-rate * average displacement**2= 0.015544 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.104004 A
Number of crossing to neighboring cells in the current run:
0 1187 1170 1296 1344 1313 1232 1184 1262 983
944 863 857 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96999 0.99906 ( -55.58 57.24 deg)
Average solvent orientational correlation between start and end= 0.34315 +/- 0.50927 ( 19.66 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.3282E+02 0.8738E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1531E+02 0.1535E+02 0.1500E+02
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.4491E+06 0.2493E+07 kcal/mol
The oldest position is 21526 configurations old for solvent 1 probability of getting stuck= 0.843E-03
Energy 2*sd= 211.3425 block size= 100000 nup= 5 ndown= 5 nrun= 2 Uncorrelated
Energy 2*sd= 246.7119 block size= 200000 nup= 2 ndown= 3 nrun= 2 ???
Vir. sum 2*sd= 724.6147 block size= 100000 nup= 5 ndown= 5 nrun= 5 Uncorrelated
Vir. sum 2*sd= 773.5913 block size= 200000 nup= 2 ndown= 3 nrun= 3 ???
e(E-E0) 2*sd= 0.0082 block size= 100000 nup= 5 ndown= 5 nrun= 3 Uncorrelated
e(E-E0) 2*sd= 0.0110 block size= 200000 nup= 2 ndown= 3 nrun= 3 ???
Average from 1 to 1000000 : <U>= -0.4626324E+04 <Uslt>= -0.5596720E+01
Average from 1 to 1000000 : <Uslt(12,6,1)>= 0.5607768E+01 -0.1101128E+02 -0.1932126E+00
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
Energy block averages: * Heat capacity: o
+@ +
+ +
+ +
+ +
-0.3787E+04+ + 0.8795E+04
+ +
+ +
+ +
+ +
-0.3901E+04+ + 0.8041E+04
+ +
+ +
+ +
+ +
-0.4016E+04+ + 0.7287E+04
+ +
+ +
+ o +
+ +
-0.4130E+04+ + 0.6533E+04
+ +
+ +
+ +
+ +
-0.4245E+04+ + 0.5779E+04
+ +
+ +
+ +
+ o +
-0.4359E+04+ + 0.5025E+04
+ +
+ +
+ +
+ +
-0.4474E+04+ o + 0.4271E+04
+ +
+ +
+ +
+ +
-0.4588E+04+ * o + 0.3517E+04
+ +
+ +
+ * o +
+ +
-0.4703E+04+ o + 0.2763E+04
+ * +
+ * o +
+ * * +
+ * @ +
-0.4817E+04+ @ + 0.2009E+04
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.191E+06 0.282E+06 0.373E+06 0.464E+06 0.555E+06 0.645E+06 0.736E+06 0.827E+06 0.918E+06 0.101E+07
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
exp(-(e1-e0)/kT) block avg: * exp(-(e1-e0)/kT) running avg: o
+ +
+@ +
+ +
+ +
-0.2275E+00+ + -0.2275E+00
+ +
+ o +
+ +
+ +
-0.4920E+00+ + -0.4920E+00
+ +
+ +
+ * +
+ * +
-0.7565E+00+ o + -0.7565E+00
+ +
+ * +
+ +
+ +
-0.1021E+01+ + -0.1021E+01
+ o * +
+ +
+ +
+ +
-0.1285E+01+ o o + -0.1285E+01
+ o +
+ o * +
+ o o +
+ +
-0.1550E+01+ + -0.1550E+01
+ * +
+ * +
+ +
+ +
-0.1814E+01+ + -0.1814E+01
+ +
+ +
+ * +
+ +
-0.2079E+01+ + -0.2079E+01
+ +
+ +
+ +
+ +
-0.2343E+01+ + -0.2343E+01
+ +
+ +
+ +
+ +
-0.2608E+01+ * + -0.2608E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.191E+06 0.282E+06 0.373E+06 0.464E+06 0.555E+06 0.645E+06 0.736E+06 0.827E+06 0.918E+06 0.101E+07
Checkpoint file is saved on file pm.50.ckp at Nmc= 1000000
+++++ Run number is incremented to 51
Current coordinates are saved on file pm.51.crd
Date: Tue Jul 20 00:26:00 2010
Unix hostname: atlas.physbio.mssm.edu
Unix directory: /hosts/atlas/homes/mezei/.www/mmc/examples
CPU time: 0 days, 0 hours, 15 minutes, 5 seconds (system time= 1.05 seconds)
MMC> Input line 27 : RMCK !Remove equilibration checkpoint file to save disk space
+++++ Checkpoint file for run number 50 was removed
MMC> Input line 28 : !Production run
MMC> Input line 29 : RUNS 5000000 100000 1000000 1000000 100000
Maximum difference between solute coordinates on file pm.51.crd and the input file = 0.00000 A
R U N I N F O R M A T I O N:
TITL: Perturbation method test ethane - acetaldehyde
TITL: 3-point Gaussian quadrature (probably inadequate)
FILE: Run number=51
Estimated memory use: over 58.0 Mb
Checkpoint file=pm.51.ckp - unit number= 11
Estimated size: over 24.7 Mb
Canonical ensemble
RUNS: Number of Monte Carlo steps to run= 5000000
Result summary printed at every 100000 steps
Checkpoint file saved at every 2500000 steps
Control function block size= 100000 steps
Full results printed and bulk distributions saved at every 1000000 steps
SEED: Random number seed=23297.*2^48 + 42586.*2^32 + 31402.*2^16 + 44407. Scrambler seed= 15521
DSTC: Bulk solute and solvent distribution functions are not calculated at all
SLFT: The program will stop after a failed startup self test
SLFT: The program will make an attempt to fix after a failed compulsory self test
Energy Virial Torsion angle COM Rot matrix solute pos D12 D13
SLFT: Self test tolerances: 0.1E-03 0.1E-02 0.100 0.1E-02 0.1E-03 0.1E-02 0.2E+00 0.3E+00
P O T E N T I A L F U N C T I O N I N F O R M A T I O N:
HRDW: Energy calculation uses 32-bit vector routines
SUPT: There are 16 solute atoms using the potential library Charmm (Parm 22)
MIXR: Lennard-Jones epsilon and sigma parameters combine with geometric and arithmetic mean rule, respectively
SVPT: Solvent: 3 point charges + LJ on oxygen (TIP3P, etc.) water
Parameter values: c6(LJ)= 595.0 kcal-A**6/mol c12(LJ)= 582000.0 kcal-A**12/mol hydrogen charge= 0.4170 electron
Source of parameters: TIP3P
SLVA: The solvent parameters for solute-solvent interactions are implied by the solute
SUVC: Solute-solvent interactions use the minimum image convention
SVVC: Solvent-solvent interactions use a 10.0000 A spherical cutoff
SUVC: Solute-solvent interactions are calculated using PBC-based distances from the center-of-mass of the whole solute
INCT: No inner-core modification will be done on the solvent-solvent potential
C@NA: Bitmap is handled with ARITHMETICAL operations
SVVC: Cutoff for near-neighbour table inclusion= 12.00 A
S T A R T I N G C O N F I G U R A T I O N I N F O R M A T I O N:
CNFG: Initial configuration: read from configuration file
CNFG: Configuration file pm.51.crd is formatted - unit number= 10
F R E E E N E R G Y I N F O R M A T I O N:
FREE PMLI: Perturbation method calculation with U=0.500 E1 + 0.500 * E0
Initial state: 0.000 E1 + 1.000 E0 final state: 1.000 * E1 + 0.000 E0
+++++ TICA PMNL: Input solute coordinates c0,c1 were modified to (1-0.1027) * c0 + 0.1027 * c1 and (1-0.1227) * c0 + 0.1227 * c1
to define a window for perturbation calculation
Similar modifications have been performed on the potential coefficients
Solute coordinates on file pm.51.crd have also been modified
S A M P L I N G I N F O R M A T I O N:
STEP: Solute is perturbed at every 30-th step
STEP: Solute shift size= 0.1000 A Solute rotation angle= 10.0000 degrees
STEP: Solvent shift size= 0.5500 A Solvent rotation angle= 30.0000 degrees
SAMP: Regular Metropolis Monte Carlo moves are performed inside a cube
TDIS: Rotations and torsion magnitudes are uniformly distributed
NMVP: Solvents with acceptance rate less than 2% will be listed with their distance to the nearest solute atom
MOVE: Selection strategy for molecules to be moved: random-uniform
STPS: Stepsizes will be scaled down when a molecule is found unmoved after 100 cycles
S Y S T E M I N F O R M A T I O N:
PBCN: Boundary conditions: face-centered cubic
Unit cell parameter= 19.57563 A
Radius of the cells inscribed sphere= 13.84206 A
Radius of the cells circumscribed sphere= 19.57563 A
The volume of the simulation cell= 15002.97070 A**3
Density= 1.001149 g/ml
TEMP: Temperature= 298.0000 Kelvin
NSLV: Number of solvents= 500 Number of atoms= 1516
SLTA: Solute: number of atoms= 16 consisting of 2 molecules(see mmc.html for the explanation of the items below)
number of free energy atoms= 16 free energy molecules= 2
Solute molecules:
from to charge nring radius from to charge nring radius from to charge nring radius
1 - 8 0.00000 0 2.15 9 - 16 0.00000 0 2.15
Number of C - H bonds= 11
Number of C - C bonds= 2
Number of O - C bonds= 1
Total number of bonds= 14
The number of H atoms in the solute= 11
The number of C atoms in the solute= 4
The number of O atoms in the solute= 1
Starting configuration:
Total Solute-solvent Solvent-solvent Solute-solute Intramolecular Field
Energy: -.48342395E+04 -.41760180E+01 -.48429224E+04 0.00000000E+00 0.12858741E+02 0.00000000E+00 kcal/mol
Nonbonded inter Nonbonded intra 1-4 Torsion
Solute energy terms: 0.00000000E+00 0.00000000E+00 0.12858741E+02 0.00000000E+00 kcal/mol
Virial sums (total, solute-solvent, solvent-solvent): 0.69561798E+03 -.42281976E+02 0.73789996E+03
Solute-solvent energy terms: 0.91953E+01 (1/r**12) -0.13496E+02 (1/r**6) 0.12486E+00 (1/r) Solvent energy/molec= -9.686 kcal/mol
Full self test passed (is= 501 Nmc= 0) Edev= 0.227E-12
Full self test passed (is= 1 Nmc= 0) Edev= 0.227E-12
Solute coordination number accumulation is turned off
N= 100000 E=-.4834199E+04 <E>= -4824.26 Emn= -4857.0 ( 7K) Emx= -4774.2 ( 68K) Us= -4.90 a=0.26 m= 89 MOV R
E0,E1= -0.616258E+01 -0.617168E+01 <E0>,<E1>=-0.4908450E+01-0.4893451E+01 <Us(12,6,1)>= 7.6823 -12.3946 -0.1886
N= 200000 E=-.4882908E+04 <E>= -4842.49 Emn= -4931.7 ( 180K) Emx= -4774.2 ( 68K) Us= -5.32 a=0.25 m= 166 MOV R
E0,E1= -0.594681E+01 -0.595675E+01 <E0>,<E1>=-0.5315373E+01-0.5328799E+01 <Us(12,6,1)>= 6.9751 -11.9343 -0.3629
N= 300000 E=-.4875088E+04 <E>= -4853.47 Emn= -4931.7 ( 180K) Emx= -4774.2 ( 68K) Us= -5.27 a=0.85 m= 0 MOV A
E0,E1= -0.519770E+01 -0.519426E+01 <E0>,<E1>=-0.5260029E+01-0.5271049E+01 <Us(12,6,1)>= 7.5182 -12.5265 -0.2572
N= 400000 E=-.4851004E+04 <E>= -4855.14 Emn= -4931.7 ( 180K) Emx= -4774.2 ( 68K) Us= -5.28 a=0.25 m= 376 MOV R
E0,E1= -0.571169E+01 -0.565733E+01 <E0>,<E1>=-0.5281203E+01-0.5284713E+01 <Us(12,6,1)>= 8.0782 -13.1451 -0.2160
N= 500000 E=-.4864874E+04 <E>= -4856.68 Emn= -4931.7 ( 180K) Emx= -4774.2 ( 68K) Us= -5.41 a=0.25 m= 333 MOV R
E0,E1= -0.334090E+01 -0.337079E+01 <E0>,<E1>=-0.5408355E+01-0.5416885E+01 <Us(12,6,1)>= 8.2060 -13.4029 -0.2157
N= 600000 E=-.4868753E+04 <E>= -4859.03 Emn= -4935.6 ( 588K) Emx= -4774.2 ( 68K) Us= -5.57 a=0.85 m= 0 MOV A
E0,E1= -0.548092E+01 -0.548379E+01 <E0>,<E1>=-0.5569775E+01-0.5575706E+01 <Us(12,6,1)>= 8.1307 -13.5152 -0.1883
N= 700000 E=-.4856198E+04 <E>= -4860.03 Emn= -4935.6 ( 588K) Emx= -4774.2 ( 68K) Us= -5.65 a=0.25 m= 409 MOV R
E0,E1= -0.525334E+01 -0.523857E+01 <E0>,<E1>=-0.5649837E+01-0.5658392E+01 <Us(12,6,1)>= 8.2897 -13.7508 -0.1930
N= 800000 E=-.4893451E+04 <E>= -4863.45 Emn= -4935.6 ( 588K) Emx= -4774.2 ( 68K) Us= -5.54 a=0.25 m= 10 MOV R
E0,E1= -0.569081E+01 -0.573805E+01 <E0>,<E1>=-0.5533756E+01-0.5542867E+01 <Us(12,6,1)>= 8.5429 -13.8880 -0.1932
N= 900000 E=-.4904586E+04 <E>= -4865.38 Emn= -4935.6 ( 588K) Emx= -4774.2 ( 68K) Us= -5.57 a=0.84 m= 0 MOV A
E0,E1= -0.509582E+01 -0.511384E+01 <E0>,<E1>=-0.5565954E+01-0.5579180E+01 <Us(12,6,1)>= 8.5074 -13.8604 -0.2196
N=1000000 E=-.4911183E+04 <E>= -4867.54 Emn= -4938.6 ( 912K) Emx= -4774.2 ( 68K) Us= -5.60 a=0.25 m= 12 MOV R
E0,E1= -0.351867E+01 -0.359072E+01 <E0>,<E1>=-0.5594666E+01-0.5609709E+01 <Us(12,6,1)>= 8.4008 -13.7969 -0.2061
ENERGY RESULTS:
Total energy average= -4867.54268 kcal/mol
Total energy square average = 23693748.93805
Standard deviation = 27.87779 Range= 164.468 kcal/mol
Constant volume excess heat capacity= 8.79 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.72080E+01 kcal/mol
Solute-solvent energy= -5.6022 SD= 1.0724 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -5.5714 SD= 1.07 kcal/mol Correlation coefficient= 0.99922
Solute solvent energy with inscribed sphere cutoff reweighted average= -5.5700 kcal/mol
Solute-solvent energy contributions: 0.84008E+01 (1/r**12) -0.13797E+02 (1/r**6) -0.20611E+00 (1/r) kcal/mol
Pressure= 0.498872E+03 atm Virial sum= 0.562527E+03 kcal/mol/A Solute virial sum= -0.235619E-14 kcal/mol/A
Virial sum components= 0.243796E+03 0.119928E+03 0.198803E+03
Solute virial sum components: -0.266024E-15 -0.130681E-14 -0.783362E-15
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.11270
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.11270)-A'( 0.12270)=+kT*ln <E( 0.10270)-E( 0.11270)>=-.680568E-02 kcal/mol
A'( 0.12270)-A'( 0.11270)=-kT*ln <E( 0.12270)-E( 0.11270)>=-.822662E-02 kcal/mol
A'( 0.12270)-A'( 0.10270)=A'( 0.11270)-A'( 0.10270)+A'( 0.12270)-A'( 0.11270)=-0.15032E-01
<E(cplpar=0.103)> (in the cplpar=0.103 ensemble)= -5.576033 kcal/mol (for consistency check)
<E(cplpar=0.123)> (in the cplpar=0.123 ensemble)= -5.630506 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.17495 (at Nmc= 427487) 0.30394 (at Nmc= 384103) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.981428E+00 0.102137E+01
The energy difference at the initial configuration= 0.008589 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 11385
The solute has been perturbed 33333 times moved 28182 times
Maximum solvent acceptance rate= 0.668 at stepsize 0.03 max/2 at 0.20 max/3 at 0.28 max/5 at 0.36
Maximum of Pacc*|r| at |r|= 0.191 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 34 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Solvent 24 c= -10.4 2.1 2.9 Eb= -22.095 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 35 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 34 successive trys
Largest number of successive rejections= 35 (for solvent 24)
The smallest, largest and mean solvent acceptance rates= 0.16763 0.35214 0.25222
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 1.0 A
The average translational and rotational displacements per solvent step= 0.231205 A ; 6.89205 degrees
The total displacement of the solvent system= 41.898647 A
The average solvent displacement square= 3.503985 A**2
The average total solvent displacement= 1.714876 A SD= 0.750456 A
The minimum and maximum total solvent displacements= 0.353487 4.681574 A
Average translational correlation between successive solvent moves= -0.17398
The acceptance-rate * average displacement**2= 0.014540 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.099602 A
Number of crossing to neighboring cells in the current run:
0 2444 2557 2401 2750 2595 2282 2443 2504 1850
1994 2167 1961 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.67395 0.99792 ( -38.61 57.18 deg)
Average solvent orientational correlation between start and end= 0.60556 +/- 0.37098 ( 34.70 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.5062E+02 0.8703E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1565E+02 0.1550E+02 0.1525E+02
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.6928E+06 0.2483E+07 kcal/mol
The oldest position is 19580 configurations old for solvent 259 probability of getting stuck= 0.446E-02
N=1100000 E=-.4819039E+04 <E>= -4868.90 Emn= -4959.7 (1053K) Emx= -4774.2 ( 68K) Us= -5.66 a=0.25 m= 258 MOV A
E0,E1= -0.525368E+01 -0.530793E+01 <E0>,<E1>=-0.5654108E+01-0.5672599E+01 <Us(12,6,1)>= 8.1000 -13.5473 -0.2160
N=1200000 E=-.4873284E+04 <E>= -4869.10 Emn= -4959.7 (1053K) Emx= -4774.2 ( 68K) Us= -5.68 a=0.85 m= 0 MOV A
E0,E1= -0.649575E+01 -0.652270E+01 <E0>,<E1>=-0.5669593E+01-0.5691071E+01 <Us(12,6,1)>= 7.8533 -13.3169 -0.2167
N=1300000 E=-.4894019E+04 <E>= -4870.10 Emn= -4959.7 (1053K) Emx= -4774.2 ( 68K) Us= -5.67 a=0.25 m= 51 MOV A
E0,E1= -0.436132E+01 -0.437336E+01 <E0>,<E1>=-0.5661040E+01-0.5680321E+01 <Us(12,6,1)>= 7.7198 -13.1984 -0.1921
N=1400000 E=-.4945967E+04 <E>= -4873.90 Emn= -4977.5 (1390K) Emx= -4774.2 ( 68K) Us= -5.70 a=0.25 m= 263 MOV R
E0,E1= -0.415292E+01 -0.417375E+01 <E0>,<E1>=-0.5687162E+01-0.5706181E+01 <Us(12,6,1)>= 7.5278 -13.0567 -0.1677
N=1500000 E=-.4922143E+04 <E>= -4875.23 Emn= -4977.5 (1390K) Emx= -4774.2 ( 68K) Us= -5.70 a=0.86 m= 0 MOV A
E0,E1= -0.567349E+01 -0.575175E+01 <E0>,<E1>=-0.5684290E+01-0.5706006E+01 <Us(12,6,1)>= 7.4826 -13.0123 -0.1655
N=1600000 E=-.4875297E+04 <E>= -4877.47 Emn= -4977.5 (1390K) Emx= -4774.2 ( 68K) Us= -5.70 a=0.25 m= 11 MOV R
E0,E1= -0.542633E+01 -0.548245E+01 <E0>,<E1>=-0.5692507E+01-0.5714315E+01 <Us(12,6,1)>= 7.4371 -12.9787 -0.1618
N=1700000 E=-.4902091E+04 <E>= -4877.93 Emn= -4977.5 (1390K) Emx= -4774.2 ( 68K) Us= -5.73 a=0.25 m= 232 MOV A
E0,E1= -0.708043E+01 -0.716410E+01 <E0>,<E1>=-0.5722827E+01-0.5745563E+01 <Us(12,6,1)>= 7.4103 -12.9727 -0.1719
N=1800000 E=-.4868206E+04 <E>= -4878.32 Emn= -4977.5 (1390K) Emx= -4774.2 ( 68K) Us= -5.76 a=0.86 m= 0 MOV R
E0,E1= -0.624537E+01 -0.625776E+01 <E0>,<E1>=-0.5750618E+01-0.5775239E+01 <Us(12,6,1)>= 7.3633 -12.9383 -0.1879
N=1900000 E=-.4883565E+04 <E>= -4878.34 Emn= -4977.5 (1390K) Emx= -4774.2 ( 68K) Us= -5.78 a=0.25 m= 415 MOV R
E0,E1= -0.660780E+01 -0.665421E+01 <E0>,<E1>=-0.5764218E+01-0.5788756E+01 <Us(12,6,1)>= 7.2666 -12.8562 -0.1868
N=2000000 E=-.4832279E+04 <E>= -4877.53 Emn= -4977.5 (1390K) Emx= -4774.2 ( 68K) Us= -5.77 a=0.25 m= 356 MOV R
E0,E1= -0.481628E+01 -0.477735E+01 <E0>,<E1>=-0.5759358E+01-0.5782763E+01 <Us(12,6,1)>= 7.2174 -12.8015 -0.1869
ENERGY RESULTS:
Total energy average= -4877.53305 kcal/mol
Total energy square average = 23791222.77356
Standard deviation = 29.90168 Range= 203.348 kcal/mol
Constant volume excess heat capacity= 10.11 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.72080E+01 kcal/mol
Solute-solvent energy= -5.7711 SD= 0.9906 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -5.7519 SD= 0.99 kcal/mol Correlation coefficient= 0.99916
Solute solvent energy with inscribed sphere cutoff reweighted average= -5.7588 kcal/mol
Solute-solvent energy contributions: 0.72174E+01 (1/r**12) -0.12801E+02 (1/r**6) -0.18694E+00 (1/r) kcal/mol
Pressure= 0.312024E+03 atm Virial sum= 0.685166E+03 kcal/mol/A Solute virial sum= -0.102331E-15 kcal/mol/A
Virial sum components= 0.300617E+03 0.187695E+03 0.196855E+03
Solute virial sum components: -0.293412E-16 -0.609919E-16 -0.119978E-16
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.11270
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.11270)-A'( 0.12270)=+kT*ln <E( 0.10270)-E( 0.11270)>=-.110169E-01 kcal/mol
A'( 0.12270)-A'( 0.11270)=-kT*ln <E( 0.12270)-E( 0.11270)>=-.123749E-01 kcal/mol
A'( 0.12270)-A'( 0.10270)=A'( 0.11270)-A'( 0.10270)+A'( 0.12270)-A'( 0.11270)=-0.23392E-01
<E(cplpar=0.103)> (in the cplpar=0.103 ensemble)= -2.932227 kcal/mol (for consistency check)
<E(cplpar=0.123)> (in the cplpar=0.123 ensemble)= -3.008188 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.17495 (at Nmc= 427487) 0.31072 (at Nmc= 1450230) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.974473E+00 0.102855E+01
The energy difference at the initial configuration= 0.008589 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 23206
The solute has been perturbed 66666 times moved 57167 times
Maximum solvent acceptance rate= 0.678 at stepsize 0.03 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.200 Maximum of Pacc*|r|**2 at |r|= 0.295
Testing for solvents not moved in 34 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Largest number of successive rejections= 26 (for solvent 51)
The smallest, largest and mean solvent acceptance rates= 0.18782 0.33109 0.25271
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 1.6 A
The average translational and rotational displacements per solvent step= 0.116011 A ; 3.44727 degrees
The total displacement of the solvent system= 54.734142 A
The average solvent displacement square= 5.979693 A**2
The average total solvent displacement= 2.222820 A SD= 1.019197 A
The minimum and maximum total solvent displacements= 0.171460 5.567991 A
Average translational correlation between successive solvent moves= -0.17349
The acceptance-rate * average displacement**2= 0.003672 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.050088 A
Number of crossing to neighboring cells in the current run:
0 3943 4020 3679 4096 4198 3570 3699 3578 2694
2836 3454 3286 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97119 0.99945 ( -55.65 57.26 deg)
Average solvent orientational correlation between start and end= 0.42104 +/- 0.47060 ( 24.12 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.1714E+02 0.4273E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.7893E+01 0.7548E+01 0.7744E+01
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.2346E+06 0.1219E+07 kcal/mol
The oldest position is 16789 configurations old for solvent 168 probability of getting stuck= 0.247E-01
N=2100000 E=-.4811200E+04 <E>= -4875.73 Emn= -4977.5 (1390K) Emx= -4774.2 ( 68K) Us= -5.78 a=0.86 m= 0 MOV A
E0,E1= -0.589277E+01 -0.589644E+01 <E0>,<E1>=-0.5763234E+01-0.5787213E+01 <Us(12,6,1)>= 7.1589 -12.7489 -0.1852
N=2200000 E=-.4851946E+04 <E>= -4875.23 Emn= -4977.5 (1390K) Emx= -4774.2 ( 68K) Us= -5.78 a=0.25 m= 237 MOV A
E0,E1= -0.566322E+01 -0.574387E+01 <E0>,<E1>=-0.5771179E+01-0.5796228E+01 <Us(12,6,1)>= 7.0782 -12.6648 -0.1971
N=2300000 E=-.4923691E+04 <E>= -4875.41 Emn= -4977.5 (1390K) Emx= -4774.2 ( 68K) Us= -5.78 a=0.25 m= 386 MOV A
E0,E1= -0.554454E+01 -0.560151E+01 <E0>,<E1>=-0.5764821E+01-0.5790221E+01 <Us(12,6,1)>= 6.9921 -12.5724 -0.1972
N=2400000 E=-.4866806E+04 <E>= -4875.30 Emn= -4977.5 (1390K) Emx= -4774.2 ( 68K) Us= -5.75 a=0.86 m= 0 MOV A
E0,E1= -0.489539E+01 -0.489078E+01 <E0>,<E1>=-0.5739380E+01-0.5763971E+01 <Us(12,6,1)>= 6.9233 -12.4937 -0.1813
N=2500000 E=-.4920725E+04 <E>= -4876.08 Emn= -4977.5 (1390K) Emx= -4774.2 ( 68K) Us= -5.69 a=0.25 m= 203 MOV A
E0,E1= -0.224983E+01 -0.231630E+01 <E0>,<E1>=-0.5680693E+01-0.5704991E+01 <Us(12,6,1)>= 6.9867 -12.5048 -0.1747
........................................ Programmed self test at Nmc= 2500000 .......................................
Full self test passed (is= 204 Nmc= 2500000) Edev= 0.107E-01
Full self test passed (is= 1 Nmc= 2500000) Edev= 0.107E-01
........................................................................................................................
N=2600000 E=-.4946711E+04 <E>= -4877.77 Emn= -4977.5 (1390K) Emx= -4774.2 ( 68K) Us= -5.66 a=0.25 m= 146 MOV R
E0,E1= -0.601941E+01 -0.611779E+01 <E0>,<E1>=-0.5650406E+01-0.5674930E+01 <Us(12,6,1)>= 6.9697 -12.4661 -0.1663
N=2700000 E=-.4867680E+04 <E>= -4878.42 Emn= -4977.5 (1390K) Emx= -4774.2 ( 68K) Us= -5.65 a=0.86 m= 0 MOV R
E0,E1= -0.278386E+01 -0.292580E+01 <E0>,<E1>=-0.5641449E+01-0.5667966E+01 <Us(12,6,1)>= 6.9784 -12.4531 -0.1799
N=2800000 E=-.4850447E+04 <E>= -4878.82 Emn= -4977.5 (1390K) Emx= -4774.2 ( 68K) Us= -5.65 a=0.25 m= 24 MOV R
E0,E1= -0.545626E+01 -0.537950E+01 <E0>,<E1>=-0.5638552E+01-0.5665938E+01 <Us(12,6,1)>= 7.0237 -12.4798 -0.1962
N=2900000 E=-.4958211E+04 <E>= -4879.87 Emn= -4979.3 (2887K) Emx= -4774.2 ( 68K) Us= -5.67 a=0.25 m= 38 MOV A
E0,E1= -0.691906E+01 -0.701881E+01 <E0>,<E1>=-0.5657880E+01-0.5685588E+01 <Us(12,6,1)>= 7.0541 -12.5054 -0.2204
N=3000000 E=-.4881043E+04 <E>= -4881.13 Emn= -4979.3 (2887K) Emx= -4774.2 ( 68K) Us= -5.69 a=0.86 m= 0 MOV A
E0,E1= -0.699823E+01 -0.700717E+01 <E0>,<E1>=-0.5671097E+01-0.5700427E+01 <Us(12,6,1)>= 7.1118 -12.5485 -0.2491
ENERGY RESULTS:
Total energy average= -4881.13043 kcal/mol
Total energy square average = 23826415.65846
Standard deviation = 31.32704 Range= 205.086 kcal/mol
Constant volume excess heat capacity= 11.10 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.72080E+01 kcal/mol
Solute-solvent energy= -5.6858 SD= 1.0272 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -5.6665 SD= 1.03 kcal/mol Correlation coefficient= 0.99936
Solute solvent energy with inscribed sphere cutoff reweighted average= -5.6702 kcal/mol
Solute-solvent energy contributions: 0.71118E+01 (1/r**12) -0.12549E+02 (1/r**6) -0.24905E+00 (1/r) kcal/mol
Pressure= 0.189244E+03 atm Virial sum= 0.765754E+03 kcal/mol/A Solute virial sum= -0.563104E-17 kcal/mol/A
Virial sum components= 0.328031E+03 0.230559E+03 0.207164E+03
Solute virial sum components: 0.425718E-17 -0.278466E-18 -0.960976E-17
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.11270
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.11270)-A'( 0.12270)=+kT*ln <E( 0.10270)-E( 0.11270)>=-.139560E-01 kcal/mol
A'( 0.12270)-A'( 0.11270)=-kT*ln <E( 0.12270)-E( 0.11270)>=-.153632E-01 kcal/mol
A'( 0.12270)-A'( 0.10270)=A'( 0.11270)-A'( 0.10270)+A'( 0.12270)-A'( 0.11270)=-0.29319E-01
<E(cplpar=0.103)> (in the cplpar=0.103 ensemble)= -1.806538 kcal/mol (for consistency check)
<E(cplpar=0.123)> (in the cplpar=0.123 ensemble)= -1.871417 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.19774 (at Nmc= 2918096) 0.39530 (at Nmc= 2217574) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.969648E+00 0.103376E+01
The energy difference at the initial configuration= 0.008589 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 34935
The solute has been perturbed 100000 times moved 85771 times
Maximum solvent acceptance rate= 0.671 at stepsize 0.03 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.191 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 34 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Solvent 350 c= 2.0 -3.6 9.2 Eb= -24.359 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 42 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 34 successive trys
Largest number of successive rejections= 42 (for solvent 350)
The smallest, largest and mean solvent acceptance rates= 0.18228 0.31144 0.25364
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 3.2 A
The average translational and rotational displacements per solvent step= 0.077705 A ; 2.31670 degrees
The total displacement of the solvent system= 66.640274 A
The average solvent displacement square= 8.864124 A**2
The average total solvent displacement= 2.722479 A SD= 1.205087 A
The minimum and maximum total solvent displacements= 0.128900 6.896177 A
Average translational correlation between successive solvent moves= -0.17352
The acceptance-rate * average displacement**2= 0.001653 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.033603 A
Number of crossing to neighboring cells in the current run:
0 4796 4907 5073 5323 4924 4461 4951 4835 3948
4138 4662 4760 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.98160 0.99930 ( -56.24 57.26 deg)
Average solvent orientational correlation between start and end= 0.34856 +/- 0.52628 ( 19.97 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.1317E+02 0.2842E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.5173E+01 0.5031E+01 0.5091E+01
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.1802E+06 0.8109E+06 kcal/mol
The oldest position is 22468 configurations old for solvent 350 probability of getting stuck= 0.960E-03
N=3100000 E=-.4943406E+04 <E>= -4881.32 Emn= -4979.3 (2887K) Emx= -4774.2 ( 68K) Us= -5.66 a=0.25 m= 474 MOV R
E0,E1= -0.364371E+01 -0.369800E+01 <E0>,<E1>=-0.5648357E+01-0.5676448E+01 <Us(12,6,1)>= 7.1452 -12.5603 -0.2473
N=3200000 E=-.4886727E+04 <E>= -4882.86 Emn= -4987.6 (3109K) Emx= -4774.2 ( 68K) Us= -5.64 a=0.25 m= 214 MOV R
E0,E1= -0.514239E+01 -0.518957E+01 <E0>,<E1>=-0.5627850E+01-0.5656030E+01 <Us(12,6,1)>= 7.1816 -12.5782 -0.2453
N=3300000 E=-.4971418E+04 <E>= -4884.38 Emn= -5003.0 (3295K) Emx= -4774.2 ( 68K) Us= -5.63 a=0.86 m= 0 MOV A
E0,E1= -0.448152E+01 -0.447774E+01 <E0>,<E1>=-0.5612424E+01-0.5638623E+01 <Us(12,6,1)>= 7.1727 -12.5549 -0.2433
N=3400000 E=-.4976083E+04 <E>= -4887.13 Emn= -5018.6 (3363K) Emx= -4774.2 ( 68K) Us= -5.61 a=0.25 m= 323 MOV R
E0,E1= -0.639588E+01 -0.642191E+01 <E0>,<E1>=-0.5592804E+01-0.5618316E+01 <Us(12,6,1)>= 7.1857 -12.5479 -0.2433
N=3500000 E=-.4963998E+04 <E>= -4889.63 Emn= -5044.7 (3405K) Emx= -4774.2 ( 68K) Us= -5.61 a=0.25 m= 59 MOV R
E0,E1= -0.696078E+01 -0.702053E+01 <E0>,<E1>=-0.5599573E+01-0.5625632E+01 <Us(12,6,1)>= 7.1260 -12.4947 -0.2440
N=3600000 E=-.4925754E+04 <E>= -4891.72 Emn= -5044.7 (3405K) Emx= -4774.2 ( 68K) Us= -5.62 a=0.86 m= 0 MOV A
E0,E1= -0.577771E+01 -0.580295E+01 <E0>,<E1>=-0.5609735E+01-0.5635829E+01 <Us(12,6,1)>= 7.1181 -12.4942 -0.2466
N=3700000 E=-.4966845E+04 <E>= -4893.89 Emn= -5044.7 (3405K) Emx= -4774.2 ( 68K) Us= -5.62 a=0.25 m= 373 MOV R
E0,E1= -0.531141E+01 -0.529789E+01 <E0>,<E1>=-0.5611385E+01-0.5638068E+01 <Us(12,6,1)>= 7.0803 -12.4561 -0.2490
N=3800000 E=-.4979676E+04 <E>= -4896.15 Emn= -5044.7 (3405K) Emx= -4774.2 ( 68K) Us= -5.62 a=0.25 m= 81 MOV R
E0,E1= -0.658372E+01 -0.661118E+01 <E0>,<E1>=-0.5609672E+01-0.5636502E+01 <Us(12,6,1)>= 7.0564 -12.4279 -0.2516
N=3900000 E=-.4982903E+04 <E>= -4898.40 Emn= -5044.7 (3405K) Emx= -4774.2 ( 68K) Us= -5.62 a=0.86 m= 0 MOV A
E0,E1= -0.573083E+01 -0.576811E+01 <E0>,<E1>=-0.5604029E+01-0.5630578E+01 <Us(12,6,1)>= 7.0174 -12.3872 -0.2475
N=4000000 E=-.4975621E+04 <E>= -4899.94 Emn= -5044.7 (3405K) Emx= -4774.2 ( 68K) Us= -5.62 a=0.25 m= 2 MOV R
E0,E1= -0.665008E+01 -0.674702E+01 <E0>,<E1>=-0.5603708E+01-0.5630679E+01 <Us(12,6,1)>= 6.9592 -12.3310 -0.2454
ENERGY RESULTS:
Total energy average= -4899.93551 kcal/mol
Total energy square average = 24011490.29531
Standard deviation = 46.06875 Range= 270.533 kcal/mol
Constant volume excess heat capacity= 24.01 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.72080E+01 kcal/mol
Solute-solvent energy= -5.6172 SD= 1.0113 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -5.5958 SD= 1.01 kcal/mol Correlation coefficient= 0.99927
Solute solvent energy with inscribed sphere cutoff reweighted average= -5.5984 kcal/mol
Solute-solvent energy contributions: 0.69592E+01 (1/r**12) -0.12331E+02 (1/r**6) -0.24537E+00 (1/r) kcal/mol
Pressure= 0.215721E+03 atm Virial sum= 0.748375E+03 kcal/mol/A Solute virial sum= 0.402123E-17 kcal/mol/A
Virial sum components= 0.316558E+03 0.225637E+03 0.206180E+03
Solute virial sum components: 0.114206E-17 0.601599E-19 0.281901E-17
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.11270
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.11270)-A'( 0.12270)=+kT*ln <E( 0.10270)-E( 0.11270)>=-.127925E-01 kcal/mol
A'( 0.12270)-A'( 0.11270)=-kT*ln <E( 0.12270)-E( 0.11270)>=-.141677E-01 kcal/mol
A'( 0.12270)-A'( 0.10270)=A'( 0.11270)-A'( 0.10270)+A'( 0.12270)-A'( 0.11270)=-0.26960E-01
<E(cplpar=0.103)> (in the cplpar=0.103 ensemble)= -1.354463 kcal/mol (for consistency check)
<E(cplpar=0.123)> (in the cplpar=0.123 ensemble)= -1.351419 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.19774 (at Nmc= 2918096) 0.39530 (at Nmc= 2217574) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.971555E+00 0.103167E+01
The energy difference at the initial configuration= 0.008589 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 46168
The solute has been perturbed 133333 times moved 114696 times
Maximum solvent acceptance rate= 0.669 at stepsize 0.03 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.191 Maximum of Pacc*|r|**2 at |r|= 0.295
Testing for solvents not moved in 34 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Solvent 484 c= -4.4 1.7 -3.8 Eb= -26.748 E(slt-slv/12-6-1)= 0.1 0.3 0.1 ( 36 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 34 successive trys
Largest number of successive rejections= 36 (for solvent 484)
The smallest, largest and mean solvent acceptance rates= 0.18962 0.32109 0.25229
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 1.3 A
The average translational and rotational displacements per solvent step= 0.056772 A ; 1.68941 degrees
The total displacement of the solvent system= 76.271652 A
The average solvent displacement square= 11.611506 A**2
The average total solvent displacement= 3.111148 A SD= 1.390060 A
The minimum and maximum total solvent displacements= 0.471054 8.475580 A
Average translational correlation between successive solvent moves= -0.17444
The acceptance-rate * average displacement**2= 0.000878 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.024469 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.27025E-05 0.28159E-05 0.27474E-05
Number of crossing to neighboring cells in the current run:
0 5695 6135 6100 6458 5736 5477 6151 5878 5000
5144 5629 5837 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99600 0.99420 ( -57.07 56.96 deg)
Average solvent orientational correlation between start and end= 0.25311 +/- 0.54438 ( 14.50 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.9133E+01 0.2197E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3926E+01 0.3872E+01 0.3933E+01
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.1250E+06 0.6270E+06 kcal/mol
The oldest position is 16465 configurations old for solvent 303 probability of getting stuck= 0.335E-01
N=4100000 E=-.4998570E+04 <E>= -4901.15 Emn= -5044.7 (3405K) Emx= -4774.2 ( 68K) Us= -5.63 a=0.25 m= 490 MOV A
E0,E1= -0.667260E+01 -0.673418E+01 <E0>,<E1>=-0.5611434E+01-0.5639311E+01 <Us(12,6,1)>= 6.9139 -12.2883 -0.2511
N=4200000 E=-.4972248E+04 <E>= -4902.42 Emn= -5044.7 (3405K) Emx= -4774.2 ( 68K) Us= -5.62 a=0.86 m= 0 MOV A
E0,E1= -0.590422E+01 -0.583533E+01 <E0>,<E1>=-0.5607814E+01-0.5635322E+01 <Us(12,6,1)>= 6.8569 -12.2330 -0.2455
N=4300000 E=-.4914452E+04 <E>= -4903.44 Emn= -5044.7 (3405K) Emx= -4774.2 ( 68K) Us= -5.62 a=0.25 m= 423 MOV R
E0,E1= -0.509199E+01 -0.514173E+01 <E0>,<E1>=-0.5610213E+01-0.5637467E+01 <Us(12,6,1)>= 6.8201 -12.2041 -0.2399
N=4400000 E=-.4965381E+04 <E>= -4904.66 Emn= -5044.7 (3405K) Emx= -4774.2 ( 68K) Us= -5.62 a=0.25 m= 443 MOV R
E0,E1= -0.615390E+01 -0.613003E+01 <E0>,<E1>=-0.5604061E+01-0.5630324E+01 <Us(12,6,1)>= 6.7649 -12.1453 -0.2368
N=4500000 E=-.4893331E+04 <E>= -4905.76 Emn= -5044.7 (3405K) Emx= -4774.2 ( 68K) Us= -5.62 a=0.86 m= 0 MOV R
E0,E1= -0.504228E+01 -0.505966E+01 <E0>,<E1>=-0.5603350E+01-0.5628123E+01 <Us(12,6,1)>= 6.7222 -12.1081 -0.2298
N=4600000 E=-.4985217E+04 <E>= -4906.75 Emn= -5044.7 (3405K) Emx= -4774.2 ( 68K) Us= -5.63 a=0.25 m= 161 MOV A
E0,E1= -0.443485E+01 -0.453866E+01 <E0>,<E1>=-0.5614644E+01-0.5641158E+01 <Us(12,6,1)>= 6.6981 -12.0878 -0.2382
N=4700000 E=-.4951152E+04 <E>= -4908.22 Emn= -5044.7 (3405K) Emx= -4774.2 ( 68K) Us= -5.64 a=0.25 m= 41 MOV R
E0,E1= -0.496754E+01 -0.497916E+01 <E0>,<E1>=-0.5622832E+01-0.5649936E+01 <Us(12,6,1)>= 6.6619 -12.0560 -0.2423
N=4800000 E=-.4985905E+04 <E>= -4909.79 Emn= -5044.7 (3405K) Emx= -4774.2 ( 68K) Us= -5.64 a=0.87 m= 0 MOV A
E0,E1= -0.586795E+01 -0.587954E+01 <E0>,<E1>=-0.5629035E+01-0.5656513E+01 <Us(12,6,1)>= 6.5972 -11.9964 -0.2436
N=4900000 E=-.4996500E+04 <E>= -4910.93 Emn= -5044.7 (3405K) Emx= -4774.2 ( 68K) Us= -5.64 a=0.25 m= 343 MOV R
E0,E1= -0.505903E+01 -0.508318E+01 <E0>,<E1>=-0.5621920E+01-0.5649344E+01 <Us(12,6,1)>= 6.5406 -11.9370 -0.2392
N=5000000 E=-.4910570E+04 <E>= -4911.91 Emn= -5044.7 (3405K) Emx= -4774.2 ( 68K) Us= -5.63 a=0.25 m= 12 MOV R
E0,E1= -0.502390E+01 -0.496383E+01 <E0>,<E1>=-0.5620609E+01-0.5648708E+01 <Us(12,6,1)>= 6.5085 -11.9019 -0.2412
ENERGY RESULTS:
Total energy average= -4911.90877 kcal/mol
Total energy square average = 24129239.18956
Standard deviation = 48.90258 Range= 270.533 kcal/mol
Constant volume excess heat capacity= 27.05 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.72080E+01 kcal/mol
Solute-solvent energy= -5.6347 SD= 0.9607 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -5.6127 SD= 0.96 kcal/mol Correlation coefficient= 0.99910
Solute solvent energy with inscribed sphere cutoff reweighted average= -5.6130 kcal/mol
Solute-solvent energy contributions: 0.65085E+01 (1/r**12) -0.11902E+02 (1/r**6) -0.24123E+00 (1/r) kcal/mol
Pressure= 0.238783E+03 atm Virial sum= 0.733238E+03 kcal/mol/A Solute virial sum= -0.253595E-17 kcal/mol/A
Virial sum components= 0.300865E+03 0.219437E+03 0.212936E+03
Solute virial sum components: -0.381786E-17 -0.382114E-18 0.166403E-17
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.11270
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.11270)-A'( 0.12270)=+kT*ln <E( 0.10270)-E( 0.11270)>=-.133533E-01 kcal/mol
A'( 0.12270)-A'( 0.11270)=-kT*ln <E( 0.12270)-E( 0.11270)>=-.147371E-01 kcal/mol
A'( 0.12270)-A'( 0.10270)=A'( 0.11270)-A'( 0.10270)+A'( 0.12270)-A'( 0.11270)=-0.28090E-01
<E(cplpar=0.103)> (in the cplpar=0.103 ensemble)= -1.130280 kcal/mol (for consistency check)
<E(cplpar=0.123)> (in the cplpar=0.123 ensemble)= -1.152149 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.19774 (at Nmc= 2918096) 0.39530 (at Nmc= 2217574) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.970636E+00 0.103266E+01
The energy difference at the initial configuration= 0.008589 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 57697
The solute has been perturbed 166666 times moved 144709 times
Maximum solvent acceptance rate= 0.663 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.191 Maximum of Pacc*|r|**2 at |r|= 0.314
Testing for solvents not moved in 34 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Solvent 181 c= -3.4 -2.3 0.2 Eb= -23.659 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 37 successive rejections)
Solvent 266 c= -3.0 7.9 10.5 Eb= -27.418 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 38 successive rejections)
----- WARNING: above listed 2 solvent molecules were not moved in more than 34 successive trys
Largest number of successive rejections= 38 (for solvent 266)
The smallest, largest and mean solvent acceptance rates= 0.20154 0.31097 0.25156
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 3.5 A
The average translational and rotational displacements per solvent step= 0.045638 A ; 1.35847 degrees
The total displacement of the solvent system= 83.031441 A
The average solvent displacement square= 13.760919 A**2
The average total solvent displacement= 3.372712 A SD= 1.544581 A
The minimum and maximum total solvent displacements= 0.469818 9.146172 A
Average translational correlation between successive solvent moves= -0.17503
The acceptance-rate * average displacement**2= 0.000567 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.019640 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.25642E-05 0.25937E-05 0.21494E-05
Number of crossing to neighboring cells in the current run:
0 6401 6924 7329 7525 6576 6355 7379 7194 5944
6393 6648 6828 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99729 0.99821 ( -57.14 57.19 deg)
Average solvent orientational correlation between start and end= 0.23577 +/- 0.54260 ( 13.51 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.4392E+01 0.1765E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3196E+01 0.3060E+01 0.3167E+01
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.6011E+05 0.5036E+06 kcal/mol
The oldest position is 22088 configurations old for solvent 266 probability of getting stuck= 0.109E-02
Energy 2*sd= 12.4661 block size= 100000 nup= 25 ndown= 25 nrun= 10 >>>
Energy 2*sd= 17.2969 block size= 200000 nup= 12 ndown= 13 nrun= 5 Correlated
Energy 2*sd= 24.8636 block size= 400000 nup= 6 ndown= 6 nrun= 4 Uncorrelated
Energy 2*sd= 36.2340 block size= 800000 nup= 3 ndown= 3 nrun= 2 ???
Energy 2*sd= 54.2029 block size= 1600000 nup= 1 ndown= 2 nrun= 2 ???
Vir. sum 2*sd= 55.0532 block size= 100000 nup= 25 ndown= 25 nrun= 10 >>>
Vir. sum 2*sd= 72.4295 block size= 200000 nup= 12 ndown= 13 nrun= 5 Correlated
Vir. sum 2*sd= 93.9391 block size= 400000 nup= 6 ndown= 6 nrun= 3 Uncorrelated
Vir. sum 2*sd= 124.8028 block size= 800000 nup= 3 ndown= 3 nrun= 3 ???
Vir. sum 2*sd= 174.2432 block size= 1600000 nup= 1 ndown= 2 nrun= 2 ???
e(E-E0) 2*sd= 0.0068 block size= 100000 nup= 25 ndown= 25 nrun= 24 >>>
e(E-E0) 2*sd= 0.0069 block size= 200000 nup= 12 ndown= 13 nrun= 14 Uncorrelated
e(E-E0) 2*sd= 0.0065 block size= 400000 nup= 6 ndown= 6 nrun= 8 Uncorrelated
e(E-E0) 2*sd= 0.0071 block size= 800000 nup= 3 ndown= 3 nrun= 3 ???
e(E-E0) 2*sd= 0.0061 block size= 1600000 nup= 1 ndown= 2 nrun= 2 ???
Average from 1 to 5000000 : <U>= -0.4911909E+04 <Uslt>= -0.5634660E+01
Average from 1 to 5000000 : <Uslt(12,6,1)>= 0.6508472E+01 -0.1190191E+02 -0.2412268E+00
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
Energy block averages: * Heat capacity: o
+* +
+ o o o+
+ +
+ o +
-0.4837E+04+ o o + 0.2502E+02
+ * o +
+ o o o +
+ o +
+ o +
-0.4854E+04+ + 0.2255E+02
+ +
+ * o +
+ * * * +
+ * * +
-0.4870E+04+ + 0.2007E+02
+ * * * o +
+ * +
+ * * +
+ * * * o +
-0.4887E+04+ * * + 0.1760E+02
+ * * * * +
+ o +
+ * * * +
+ +
-0.4903E+04+ + 0.1512E+02
+ o +
+ * +
+ * +
+ +
-0.4920E+04+ * + 0.1265E+02
+ * o +
+ * +
+ o o o o +
+ o o o o o o o * * +
-0.4936E+04+ o o o o o o o + 0.1018E+02
+ o o o o +
+ o o o +
+ o o o o +
+ o o * +
-0.4953E+04+ * * + 0.7702E+01
+ * * +
+ * +
+ * *+
+ * * +
-0.4969E+04+ + 0.5229E+01
+ * +
+ * +
+ * * +
+ * +
-0.4985E+04+o * * + 0.2755E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.595E+06 0.109E+07 0.158E+07 0.208E+07 0.257E+07 0.307E+07 0.356E+07 0.406E+07 0.455E+07 0.505E+07
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
exp(-(e1-e0)/kT) block avg: * exp(-(e1-e0)/kT) running avg: o
+ * +
+ +
+ * +
+ +
0.1438E+01+ + 0.1438E+01
+ +
+ +
+ +
+ * +
0.6880E+00+@ * + 0.6880E+00
+ +
+ * +
+ * * +
+ +
-0.6210E-01+ + -0.6210E-01
+ o * * +
+ * o * +
+ o o o +
+ o * o * +
-0.8122E+00+ o o * * + -0.8122E+00
+ o o * * +
+ o o o o +
+ * * o o @ o o o o o o o * +
+ o * o o o o +
-0.1562E+01+ * * o * + -0.1562E+01
+ * * * +
+ * * +
+ * +
+ * +
-0.2312E+01+ * * * * + -0.2312E+01
+ * * +
+ * +
+ * * * +
+ * +
-0.3062E+01+ * *+ -0.3062E+01
+ * +
+ +
+ +
+ +
-0.3812E+01+ + -0.3812E+01
+ * * +
+ +
+ +
+ +
-0.4563E+01+ + -0.4563E+01
+ +
+ +
+ +
+ +
-0.5313E+01+ * + -0.5313E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.595E+06 0.109E+07 0.158E+07 0.208E+07 0.257E+07 0.307E+07 0.356E+07 0.406E+07 0.455E+07 0.505E+07
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
Solvent diffusion (A**2): * Orientational correlation: O
+ +
+ +
+ +
+ +
0.1800E+02+ + 0.9000E+00
+ +
+ +
+ +
+ +
0.1600E+02+ + 0.8000E+00
+ +
+ +
+ +
+ +
0.1400E+02+ + 0.7000E+00
+ *+
+ +
+ +
+ +
0.1200E+02+o + 0.6000E+00
+ * +
+ +
+ +
+ +
0.1000E+02+ + 0.5000E+00
+ +
+ +
+ * +
+ o +
0.8000E+01+ + 0.4000E+00
+ +
+ +
+ o +
+ +
0.6000E+01+ + 0.3000E+00
+ * +
+ +
+ o +
+ o+
0.4000E+01+ + 0.2000E+00
+ +
+* +
+ +
+ +
0.2000E+01+ + 0.1000E+00
+ +
+ +
+ +
+ +
0.0000E+00+ + 0.0000E+00
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+07 0.140E+07 0.181E+07 0.221E+07 0.262E+07 0.302E+07 0.342E+07 0.383E+07 0.423E+07 0.464E+07 0.504E+07
Checkpoint file is saved on file pm.51.ckp at Nmc= 5000000
+++++ Run number is incremented to 52
Current coordinates are saved on file pm.52.crd
Date: Tue Jul 20 01:41:01 2010
Unix hostname: atlas.physbio.mssm.edu
Unix directory: /hosts/atlas/homes/mezei/.www/mmc/examples
CPU time: 0 days, 1 hours, 30 minutes, 3 seconds (system time= 3.12 seconds)
Checkpoint file was saved after running 0 days 1 hours and 30 minutes
Checkpoint file was saved at every 2500000 MC step, requiring 45.0 minutes
The CHKP key can override the default saving frequency
MMC> Input line 30 : WCNF ASCI UNCH 60
MMC> Input line 31 : FILE pm 60
----- WARNING: New file name root was read: pm - all open files are closed
MMC> Input line 32 : !New coupling parameter - lambda=0.5
MMC> Input line 33 : FREE PMLI CCMX
MMC> Input line 35 : !Restore solute to original initial and final state
MMC> Input line 36 : SLTA SMPL MMC FILE 16 16 8 16 1
>>>>> OVERRIDE: solute atom group numbers starting at 9 have been incremented by 1
Number of different atom types found in the solute= 4
MMC> Input line 37 : !Read starting config from disk to prepare the new
MMC> Input line 38 : !initial and final states
MMC> Input line 39 : CNFG READ ASCI NOFX
+++++ Solute coordinates c0,c1 on file pm.60.crd have been permanently modified to
(1-19.3649) * c0 + 19.3649 * c1 and (1-20.3649) * c0 + 20.3649 * c1
with the assumption that the solute coordinates c0,c1 on file pm.60.crd have been already previously modified to
(1- 0.1027) * c0 + 0.1027 * c1 and (1- 0.1227) * + 0.1227 * c1
MMC> Input line 40 : !Equilibrate
MMC> Input line 41 : RUNS 1000000 100000 1000000 1000000 100000
Maximum difference between solute coordinates on file pm.60.crd and the input file = 0.00000 A
----- WARNING: Solvent 373 was reset into the cell (COM= -5.97527 13.54267 2.66635)
----- WARNING: Solvent 441 was reset into the cell (COM= -9.88518 -5.50132 -9.69041)
R U N I N F O R M A T I O N:
TITL: Perturbation method test ethane - acetaldehyde
TITL: 3-point Gaussian quadrature (probably inadequate)
FILE: Run number=60
Estimated memory use: over 58.0 Mb
Checkpoint file=pm.60.ckp - unit number= 11
Estimated size: over 24.7 Mb
Canonical ensemble
RUNS: Number of Monte Carlo steps to run= 1000000
Result summary printed at every 100000 steps
Checkpoint file saved at every 2500000 steps
Control function block size= 100000 steps
Full results printed and bulk distributions saved at every 1000000 steps
SEED: Random number seed=58381.*2^48 + 4340.*2^32 + 55011.*2^16 + 19276. Scrambler seed= 12045
DSTC: Bulk solute and solvent distribution functions are not calculated at all
SLFT: The program will stop after a failed startup self test
SLFT: The program will make an attempt to fix after a failed compulsory self test
Energy Virial Torsion angle COM Rot matrix solute pos D12 D13
SLFT: Self test tolerances: 0.1E-03 0.1E-02 0.100 0.1E-02 0.1E-03 0.1E-02 0.2E+00 0.3E+00
P O T E N T I A L F U N C T I O N I N F O R M A T I O N:
HRDW: Energy calculation uses 32-bit vector routines
SUPT: There are 16 solute atoms using the potential library Charmm (Parm 22)
MIXR: Lennard-Jones epsilon and sigma parameters combine with geometric and arithmetic mean rule, respectively
SVPT: Solvent: 3 point charges + LJ on oxygen (TIP3P, etc.) water
Parameter values: c6(LJ)= 595.0 kcal-A**6/mol c12(LJ)= 582000.0 kcal-A**12/mol hydrogen charge= 0.4170 electron
Source of parameters: TIP3P
SLVA: The solvent parameters for solute-solvent interactions are implied by the solute
SUVC: Solute-solvent interactions use the minimum image convention
SVVC: Solvent-solvent interactions use a 10.0000 A spherical cutoff
SUVC: Solute-solvent interactions are calculated using PBC-based distances from the center-of-mass of the whole solute
INCT: No inner-core modification will be done on the solvent-solvent potential
C@NA: Bitmap is handled with ARITHMETICAL operations
SVVC: Cutoff for near-neighbour table inclusion= 12.00 A
S T A R T I N G C O N F I G U R A T I O N I N F O R M A T I O N:
CNFG: Initial configuration: read from configuration file
CNFG: Configuration file pm.60.crd is formatted - unit number= 10
F R E E E N E R G Y I N F O R M A T I O N:
FREE PMLI: Perturbation method calculation with U=0.500 E1 + 0.500 * E0
Initial state: 0.000 E1 + 1.000 E0 final state: 1.000 * E1 + 0.000 E0
+++++ TICA PMNL: Input solute coordinates c0,c1 were modified to (1-0.4900) * c0 + 0.4900 * c1 and (1-0.5100) * c0 + 0.5100 * c1
to define a window for perturbation calculation
Similar modifications have been performed on the potential coefficients
Solute coordinates on file pm.60.crd have also been modified
S A M P L I N G I N F O R M A T I O N:
STEP: Solute is perturbed at every 30-th step
STEP: Solute shift size= 0.1000 A Solute rotation angle= 10.0000 degrees
STEP: Solvent shift size= 0.5500 A Solvent rotation angle= 30.0000 degrees
SAMP: Regular Metropolis Monte Carlo moves are performed inside a cube
TDIS: Rotations and torsion magnitudes are uniformly distributed
NMVP: Solvents with acceptance rate less than 2% will be listed with their distance to the nearest solute atom
MOVE: Selection strategy for molecules to be moved: random-uniform
STPS: Stepsizes will be scaled down when a molecule is found unmoved after 100 cycles
S Y S T E M I N F O R M A T I O N:
PBCN: Boundary conditions: face-centered cubic
Unit cell parameter= 19.57563 A
Radius of the cells inscribed sphere= 13.84206 A
Radius of the cells circumscribed sphere= 19.57563 A
The volume of the simulation cell= 15002.97070 A**3
Density= 1.001149 g/ml
TEMP: Temperature= 298.0000 Kelvin
NSLV: Number of solvents= 500 Number of atoms= 1516
SLTA: Solute: number of atoms= 16 consisting of 2 molecules(see mmc.html for the explanation of the items below)
number of free energy atoms= 16 free energy molecules= 2
SLTA: pf code lib label fcg x y z charge eps sigma molec grp mov res atom rslta ixgr grp
1 C 19 CHRM CT3 -0.744 -0.010 -0.197 -0.270 0.080 3.671 1 1 ETHL C1 1.600
2 H 23 CHRM HA -1.037 -1.012 -0.432 0.090 0.022 2.352 1 1 ETHL H1 1.200
3 H 23 CHRM HA -1.335 0.352 0.618 0.090 0.022 2.352 1 1 ETHL H1 1.200
4 H 23 CHRM HA -0.896 0.615 -1.052 0.090 0.022 2.352 1 1 ETHL H1 1.200
5 C 19 CHRM CT3 GM 0.744 0.011 0.197 0.063 0.080 3.671 1 1 ETHL C2 1.600
6 H 23 CHRM HA 0.896 -0.615 1.052 0.090 0.022 2.352 1 1 ETHL H2 1.200
7 H 23 CHRM HA 1.335 -0.352 -0.618 -0.199 0.022 2.352 1 1 ETHL H2 1.200
8 H 23 CHRM HA 1.037 1.012 0.432 0.046 0.022 2.352 1 1 ETHL H2 1.200
................................................................................................
9 C 19 CHRM CT3 -0.744 -0.010 -0.197 -0.270 0.080 3.671 2 2 ETHL C1 1.600
10 H 23 CHRM HA -1.037 -1.012 -0.432 0.090 0.022 2.352 2 2 ETHL H1 1.200
11 H 23 CHRM HA -1.335 0.352 0.618 0.090 0.022 2.352 2 2 ETHL H1 1.200
12 H 23 CHRM HA -0.896 0.615 -1.052 0.090 0.022 2.352 2 2 ETHL H1 1.200
13 C 1 CHRM C C=O GM 0.744 0.011 0.197 0.077 0.110 3.564 2 2 ETHL C2 1.600
14 H 23 CHRM HA 0.896 -0.615 1.052 0.090 0.022 2.352 2 2 ETHL H2 1.200
15 O 43 CHRM O C=O 1.335 -0.352 -0.618 -0.211 0.120 3.029 2 2 ETHL H2 1.400
16 H 23 CHRM HA 1.037 1.012 0.432 0.044 0.022 2.352 2 2 ETHL H2 1.200
Centers of mass and total masses for the solute copies:
Center of mass: 0.00001 0.00000 0.00000 Mass= 30.07012 a.m.u.
Center of mass: 0.44411 -0.11698 -0.20570 Mass= 45.06155 a.m.u.
Dipole moments and charges for the solute copies:
Dipole moment components: -0.1837 0.0605 0.2254 absolute value= 0.2970 A*electron Total charge= 0.0000 electron
Dipole moment components: -0.1912 0.0630 0.2346 absolute value= 0.3091 A*electron Total charge= 0.0000 electron
Solute groups (residues):
from to charge radius from to charge radius from to charge radius
1 ETHL 1 - 8 0.00000 2.15 2 ETHL 9 - 16 0.00000 2.15
Solute molecules:
from to charge nring radius from to charge nring radius from to charge nring radius
1 - 8 0.00000 0 2.15 9 - 16 0.00000 0 2.15
Number of C - H bonds= 11
Number of C - C bonds= 2
Number of O - C bonds= 1
Total number of bonds= 14
The number of H atoms in the solute= 11
The number of C atoms in the solute= 4
The number of O atoms in the solute= 1
SLVA: Description of the solvent interacting with each other (solute-solvent interactions may use different values)
SLVA: atno x y z charge epsilon sigma
1 O 8 C 0.000000 0.000000 0.000000 -0.834000 0.15207 3.15066 HOH O
2 H 1 0.585882 0.000000 0.756950 0.417000 0.00000 0.00000 HOH H1
3 H 1 0.585882 0.000000 -0.756950 0.417000 0.00000 0.00000 HOH H2
Center of mass: 0.06556 0.00000 0.00000 Mass= 18.01534 a.m.u.
Dipole moment components: 0.4886 0.0000 0.0000 absolute value= 0.4886 A*electron Total charge= 0.0000 electron
Maximum radius of the solute= 1.814 A for atom 11
Starting configuration:
Total Solute-solvent Solvent-solvent Solute-solute Intramolecular Field
Energy: -.48576843E+04 -.73152420E+01 -.48452754E+04 0.00000000E+00 -.50934739E+01 0.00000000E+00 kcal/mol
Nonbonded inter Nonbonded intra 1-4 Torsion
Solute energy terms: 0.00000000E+00 0.00000000E+00 -.50934738E+01 0.00000000E+00 kcal/mol
Virial sums (total, solute-solvent, solvent-solvent): 0.79417847E+03 -.85479381E+01 0.80272638E+03
Solute-solvent energy terms: 0.61694E+01 (1/r**12) -0.11377E+02 (1/r**6) -0.21081E+01 (1/r) Solvent energy/molec= -9.691 kcal/mol
Full self test passed (is= 501 Nmc= 0) Edev= 0.151E-12
Full self test passed (is= 1 Nmc= 0) Edev= 0.151E-12
Solute coordination number accumulation is turned off
N= 100000 E=-.4926662E+04 <E>= -4900.58 Emn= -4965.6 ( 98K) Emx= -4832.4 ( 11K) Us= -7.89 a=0.26 m= 452 MOV R
E0,E1= -0.102857E+02 -0.104985E+02 <E0>,<E1>=-0.7838742E+01-0.7934439E+01 <Us(12,6,1)>= 5.1425 -10.9003 -2.1288
N= 200000 E=-.4909430E+04 <E>= -4910.45 Emn= -4983.6 ( 108K) Emx= -4832.4 ( 11K) Us= -8.80 a=0.26 m= 363 MOV R
E0,E1= -0.922473E+01 -0.935179E+01 <E0>,<E1>=-0.8735028E+01-0.8861135E+01 <Us(12,6,1)>= 5.2609 -11.2285 -2.8304
N= 300000 E=-.4916309E+04 <E>= -4910.01 Emn= -4983.6 ( 108K) Emx= -4832.4 ( 11K) Us= -8.90 a=0.88 m= 0 MOV A
E0,E1= -0.891850E+01 -0.902920E+01 <E0>,<E1>=-0.8833613E+01-0.8956988E+01 <Us(12,6,1)>= 5.8374 -11.8752 -2.8575
N= 400000 E=-.4883760E+04 <E>= -4907.76 Emn= -4983.6 ( 108K) Emx= -4832.4 ( 11K) Us= -8.74 a=0.26 m= 279 MOV R
E0,E1= -0.832957E+01 -0.843853E+01 <E0>,<E1>=-0.8683853E+01-0.8801708E+01 <Us(12,6,1)>= 6.1742 -12.2257 -2.6913
N= 500000 E=-.4913438E+04 <E>= -4911.36 Emn= -4983.6 ( 108K) Emx= -4832.4 ( 11K) Us= -8.48 a=0.26 m= 381 MOV A
E0,E1= -0.750854E+01 -0.757030E+01 <E0>,<E1>=-0.8428544E+01-0.8535930E+01 <Us(12,6,1)>= 6.2699 -12.3452 -2.4070
N= 600000 E=-.4936575E+04 <E>= -4914.61 Emn= -4983.6 ( 108K) Emx= -4832.4 ( 11K) Us= -8.20 a=0.88 m= 0 MOV A
E0,E1= -0.723530E+01 -0.729014E+01 <E0>,<E1>=-0.8148114E+01-0.8245149E+01 <Us(12,6,1)>= 6.3246 -12.4195 -2.1018
N= 700000 E=-.4918404E+04 <E>= -4917.74 Emn= -4983.6 ( 108K) Emx= -4832.4 ( 11K) Us= -8.10 a=0.26 m= 410 MOV R
E0,E1= -0.599582E+01 -0.596319E+01 <E0>,<E1>=-0.8051790E+01-0.8142398E+01 <Us(12,6,1)>= 6.3546 -12.5408 -1.9109
N= 800000 E=-.4983769E+04 <E>= -4921.79 Emn= -5008.1 ( 744K) Emx= -4832.4 ( 11K) Us= -7.90 a=0.26 m= 492 MOV R
E0,E1= -0.750287E+01 -0.755868E+01 <E0>,<E1>=-0.7863367E+01-0.7946242E+01 <Us(12,6,1)>= 6.5172 -12.7021 -1.7198
N= 900000 E=-.4958343E+04 <E>= -4924.79 Emn= -5008.1 ( 744K) Emx= -4832.4 ( 11K) Us= -7.86 a=0.87 m= 0 MOV A
E0,E1= -0.765597E+01 -0.774287E+01 <E0>,<E1>=-0.7821038E+01-0.7903673E+01 <Us(12,6,1)>= 6.7884 -12.9470 -1.7037
N=1000000 E=-.4906324E+04 <E>= -4924.59 Emn= -5008.1 ( 744K) Emx= -4832.4 ( 11K) Us= -7.99 a=0.26 m= 29 MOV R
E0,E1= -0.931421E+01 -0.943406E+01 <E0>,<E1>=-0.7940670E+01-0.8029398E+01 <Us(12,6,1)>= 7.0602 -13.1532 -1.8920
ENERGY RESULTS:
Total energy average= -4924.59132 kcal/mol
Total energy square average = 24252374.10131
Standard deviation = 27.82821 Range= 175.719 kcal/mol
Constant volume excess heat capacity= 8.76 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.56726E+01 kcal/mol
Solute-solvent energy= -7.9850 SD= 1.5106 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -7.9501 SD= 1.57 kcal/mol Correlation coefficient= 0.99617
Solute solvent energy with inscribed sphere cutoff reweighted average= -8.1149 kcal/mol
Solute-solvent energy contributions: 0.70602E+01 (1/r**12) -0.13153E+02 (1/r**6) -0.18920E+01 (1/r) kcal/mol
Pressure= -0.349731E+03 atm Virial sum= 0.111951E+04 kcal/mol/A Solute virial sum= -0.162578E-15 kcal/mol/A
Virial sum components= 0.413699E+03 0.353533E+03 0.352282E+03
Solute virial sum components: 0.283760E-17 -0.865055E-16 -0.789103E-16
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.50000
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.50000)-A'( 0.51000)=+kT*ln <E( 0.49000)-E( 0.50000)>=-.437456E-01 kcal/mol
A'( 0.51000)-A'( 0.50000)=-kT*ln <E( 0.51000)-E( 0.50000)>=-.449856E-01 kcal/mol
A'( 0.51000)-A'( 0.49000)=A'( 0.50000)-A'( 0.49000)+A'( 0.51000)-A'( 0.50000)=-0.88731E-01
<E(cplpar=0.490)> (in the cplpar=0.490 ensemble)= -7.884128 kcal/mol (for consistency check)
<E(cplpar=0.510)> (in the cplpar=0.510 ensemble)= -8.088619 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.25063 (at Nmc= 100739) 0.09661 (at Nmc= 704506) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.100366E+01 0.998439E+00
The energy difference at the initial configuration= -0.091821 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 11677
The solute has been perturbed 33333 times moved 28797 times
Maximum solvent acceptance rate= 0.724 at stepsize 0.03 max/2 at 0.19 max/3 at 0.27 max/5 at 0.48
Maximum of Pacc*|r| at |r|= 0.467 Maximum of Pacc*|r|**2 at |r|= 0.467
Testing for solvents not moved in 34 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Solvent 262 c= 0.5 -4.0 -11.4 Eb= -25.069 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 38 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 34 successive trys
Largest number of successive rejections= 38 (for solvent 262)
The smallest, largest and mean solvent acceptance rates= 0.17111 0.38282 0.25740
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 0.8 A
The average translational and rotational displacements per solvent step= 0.231742 A ; 6.88902 degrees
The total displacement of the solvent system= 41.366024 A
The average solvent displacement square= 3.415465 A**2
The average total solvent displacement= 1.690132 A SD= 0.747609 A
The minimum and maximum total solvent displacements= 0.279889 4.514501 A
Average translational correlation between successive solvent moves= -0.17286
The acceptance-rate * average displacement**2= 0.014909 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.100997 A
Number of crossing to neighboring cells in the current run:
0 7595 8026 8334 8394 7523 7116 8515 8293 6917
7497 7878 7841 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.57487 0.99870 ( -32.94 57.22 deg)
Average solvent orientational correlation between start and end= 0.61721 +/- 0.34042 ( 35.36 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.4241E+02 0.8364E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1518E+02 0.1510E+02 0.1531E+02
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.5804E+06 0.2387E+07 kcal/mol
The oldest position is 20474 configurations old for solvent 262 probability of getting stuck= 0.251E-02
Energy 2*sd= 11.1872 block size= 100000 nup= 5 ndown= 5 nrun= 3 Uncorrelated
Energy 2*sd= 14.6436 block size= 200000 nup= 2 ndown= 3 nrun= 2 ???
Vir. sum 2*sd= 121.8631 block size= 100000 nup= 5 ndown= 5 nrun= 4 Uncorrelated
Vir. sum 2*sd= 171.9868 block size= 200000 nup= 2 ndown= 3 nrun= 4 ???
e(E-E0) 2*sd= 0.0225 block size= 100000 nup= 5 ndown= 5 nrun= 3 Uncorrelated
e(E-E0) 2*sd= 0.0289 block size= 200000 nup= 2 ndown= 3 nrun= 3 ???
Average from 1 to 1000000 : <U>= -0.4924591E+04 <Uslt>= -0.7985034E+01
Average from 1 to 1000000 : <Uslt(12,6,1)>= 0.7060165E+01 -0.1315324E+02 -0.1891960E+01
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
Energy block averages: * Heat capacity: o
+ +
+@ * +
+ +
+ +
-0.4905E+04+ + 0.1130E+02
+ +
+ +
+ +
+ +
-0.4910E+04+ * + 0.1084E+02
+ +
+ +
+ +
+ +
-0.4915E+04+ + 0.1039E+02
+ +
+ +
+ +
+ +
-0.4920E+04+ + 0.9927E+01
+ * +
+ +
+ * +
+ +
-0.4925E+04+ + 0.9469E+01
+ * +
+ o o +
+ +
+ +
-0.4930E+04+ + 0.9010E+01
+ * +
+ +
+ o o +
+ +
-0.4935E+04+ + 0.8552E+01
+ +
+ * +
+ +
+ +
-0.4940E+04+ + 0.8093E+01
+ +
+ o +
+ +
+ +
-0.4946E+04+ o + 0.7635E+01
+ +
+ +
+ +
+ o o * +
-0.4951E+04+ o * + 0.7176E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.191E+06 0.282E+06 0.373E+06 0.464E+06 0.555E+06 0.645E+06 0.736E+06 0.827E+06 0.918E+06 0.101E+07
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
exp(-(e1-e0)/kT) block avg: * exp(-(e1-e0)/kT) running avg: o
+ +
+ * +
+ +
+ +
-0.1964E+01+ + -0.1964E+01
+ +
+ +
+ * +
+ +
-0.2622E+01+ * + -0.2622E+01
+ +
+ +
+ +
+ +
-0.3281E+01+ * + -0.3281E+01
+ +
+ +
+ +
+ +
-0.3939E+01+ + -0.3939E+01
+ * +
+ o o +
+ +
+ o +
-0.4598E+01+ o + -0.4598E+01
+ +
+@ o +
+ +
+ * +
-0.5256E+01+ + -0.5256E+01
+ o +
+ +
+ +
+ +
-0.5915E+01+ * o + -0.5915E+01
+ +
+ o +
+ o +
+ +
-0.6573E+01+ + -0.6573E+01
+ +
+ +
+ +
+ +
-0.7231E+01+ * + -0.7231E+01
+ +
+ +
+ +
+ +
-0.7890E+01+ * + -0.7890E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.191E+06 0.282E+06 0.373E+06 0.464E+06 0.555E+06 0.645E+06 0.736E+06 0.827E+06 0.918E+06 0.101E+07
Checkpoint file is saved on file pm.60.ckp at Nmc= 1000000
+++++ Run number is incremented to 61
Current coordinates are saved on file pm.61.crd
Date: Tue Jul 20 01:56:08 2010
Unix hostname: atlas.physbio.mssm.edu
Unix directory: /hosts/atlas/homes/mezei/.www/mmc/examples
CPU time: 0 days, 1 hours, 45 minutes, 9 seconds (system time= 4.12 seconds)
MMC> Input line 42 : RMCK
+++++ Checkpoint file for run number 60 was removed
MMC> Input line 43 : !Production run
MMC> Input line 44 : RUNS 5000000 100000 1000000 1000000 100000
Maximum difference between solute coordinates on file pm.61.crd and the input file = 0.00000 A
R U N I N F O R M A T I O N:
TITL: Perturbation method test ethane - acetaldehyde
TITL: 3-point Gaussian quadrature (probably inadequate)
FILE: Run number=61
Estimated memory use: over 58.0 Mb
Checkpoint file=pm.61.ckp - unit number= 11
Estimated size: over 24.7 Mb
Canonical ensemble
RUNS: Number of Monte Carlo steps to run= 5000000
Result summary printed at every 100000 steps
Checkpoint file saved at every 2500000 steps
Control function block size= 100000 steps
Full results printed and bulk distributions saved at every 1000000 steps
SEED: Random number seed= 5974.*2^48 + 50372.*2^32 + 18523.*2^16 + 24046. Scrambler seed= 15910
DSTC: Bulk solute and solvent distribution functions are not calculated at all
SLFT: The program will stop after a failed startup self test
SLFT: The program will make an attempt to fix after a failed compulsory self test
Energy Virial Torsion angle COM Rot matrix solute pos D12 D13
SLFT: Self test tolerances: 0.1E-03 0.1E-02 0.100 0.1E-02 0.1E-03 0.1E-02 0.2E+00 0.3E+00
P O T E N T I A L F U N C T I O N I N F O R M A T I O N:
HRDW: Energy calculation uses 32-bit vector routines
SUPT: There are 16 solute atoms using the potential library Charmm (Parm 22)
MIXR: Lennard-Jones epsilon and sigma parameters combine with geometric and arithmetic mean rule, respectively
SVPT: Solvent: 3 point charges + LJ on oxygen (TIP3P, etc.) water
Parameter values: c6(LJ)= 595.0 kcal-A**6/mol c12(LJ)= 582000.0 kcal-A**12/mol hydrogen charge= 0.4170 electron
Source of parameters: TIP3P
SLVA: The solvent parameters for solute-solvent interactions are implied by the solute
SUVC: Solute-solvent interactions use the minimum image convention
SVVC: Solvent-solvent interactions use a 10.0000 A spherical cutoff
SUVC: Solute-solvent interactions are calculated using PBC-based distances from the center-of-mass of the whole solute
INCT: No inner-core modification will be done on the solvent-solvent potential
C@NA: Bitmap is handled with ARITHMETICAL operations
SVVC: Cutoff for near-neighbour table inclusion= 12.00 A
S T A R T I N G C O N F I G U R A T I O N I N F O R M A T I O N:
CNFG: Initial configuration: read from configuration file
CNFG: Configuration file pm.61.crd is formatted - unit number= 10
F R E E E N E R G Y I N F O R M A T I O N:
FREE PMLI: Perturbation method calculation with U=0.500 E1 + 0.500 * E0
Initial state: 0.000 E1 + 1.000 E0 final state: 1.000 * E1 + 0.000 E0
+++++ TICA PMNL: Input solute coordinates c0,c1 were modified to (1-0.4900) * c0 + 0.4900 * c1 and (1-0.5100) * c0 + 0.5100 * c1
to define a window for perturbation calculation
Similar modifications have been performed on the potential coefficients
Solute coordinates on file pm.61.crd have also been modified
S A M P L I N G I N F O R M A T I O N:
STEP: Solute is perturbed at every 30-th step
STEP: Solute shift size= 0.1000 A Solute rotation angle= 10.0000 degrees
STEP: Solvent shift size= 0.5500 A Solvent rotation angle= 30.0000 degrees
SAMP: Regular Metropolis Monte Carlo moves are performed inside a cube
TDIS: Rotations and torsion magnitudes are uniformly distributed
NMVP: Solvents with acceptance rate less than 2% will be listed with their distance to the nearest solute atom
MOVE: Selection strategy for molecules to be moved: random-uniform
STPS: Stepsizes will be scaled down when a molecule is found unmoved after 100 cycles
S Y S T E M I N F O R M A T I O N:
PBCN: Boundary conditions: face-centered cubic
Unit cell parameter= 19.57563 A
Radius of the cells inscribed sphere= 13.84206 A
Radius of the cells circumscribed sphere= 19.57563 A
The volume of the simulation cell= 15002.97070 A**3
Density= 1.001149 g/ml
TEMP: Temperature= 298.0000 Kelvin
NSLV: Number of solvents= 500 Number of atoms= 1516
SLTA: Solute: number of atoms= 16 consisting of 2 molecules(see mmc.html for the explanation of the items below)
number of free energy atoms= 16 free energy molecules= 2
Solute molecules:
from to charge nring radius from to charge nring radius from to charge nring radius
1 - 8 0.00000 0 2.15 9 - 16 0.00000 0 2.15
Number of C - H bonds= 11
Number of C - C bonds= 2
Number of O - C bonds= 1
Total number of bonds= 14
The number of H atoms in the solute= 11
The number of C atoms in the solute= 4
The number of O atoms in the solute= 1
Starting configuration:
Total Solute-solvent Solvent-solvent Solute-solute Intramolecular Field
Energy: -.49077598E+04 -.93741351E+01 -.48932920E+04 0.00000000E+00 -.50934730E+01 0.00000000E+00 kcal/mol
Nonbonded inter Nonbonded intra 1-4 Torsion
Solute energy terms: 0.00000000E+00 0.00000000E+00 -.50934729E+01 0.00000000E+00 kcal/mol
Virial sums (total, solute-solvent, solvent-solvent): 0.56332343E+03 -.46819275E+01 0.56800537E+03
Solute-solvent energy terms: 0.79355E+01 (1/r**12) -0.14692E+02 (1/r**6) -0.26180E+01 (1/r) Solvent energy/molec= -9.787 kcal/mol
Full self test passed (is= 501 Nmc= 0) Edev= 0.119E-12
Full self test passed (is= 1 Nmc= 0) Edev= 0.119E-12
Solute coordination number accumulation is turned off
N= 100000 E=-.4926551E+04 <E>= -4909.99 Emn= -4988.2 ( 29K) Emx= -4863.3 ( 87K) Us= -9.76 a=0.26 m= 69 MOV R
E0,E1= -0.947508E+01 -0.958520E+01 <E0>,<E1>=-0.9689353E+01-0.9839250E+01 <Us(12,6,1)>= 7.6460 -13.8631 -3.5473
N= 200000 E=-.4983121E+04 <E>= -4924.07 Emn= -4995.2 ( 198K) Emx= -4863.3 ( 87K) Us= -10.03 a=0.25 m= 490 MOV R
E0,E1= -0.759266E+01 -0.770638E+01 <E0>,<E1>=-0.9952823E+01-0.1011032E+02 <Us(12,6,1)>= 7.0844 -13.4763 -3.6397
N= 300000 E=-.4985417E+04 <E>= -4931.56 Emn= -4997.7 ( 288K) Emx= -4863.3 ( 87K) Us= -9.29 a=0.87 m= 0 MOV A
E0,E1= -0.854316E+01 -0.863519E+01 <E0>,<E1>=-0.9227016E+01-0.9358753E+01 <Us(12,6,1)>= 6.8423 -13.2309 -2.9042
N= 400000 E=-.4961211E+04 <E>= -4942.73 Emn= -5030.8 ( 329K) Emx= -4863.3 ( 87K) Us= -9.21 a=0.25 m= 356 MOV R
E0,E1= -0.970201E+01 -0.985181E+01 <E0>,<E1>=-0.9145365E+01-0.9270660E+01 <Us(12,6,1)>= 6.6841 -13.1366 -2.7555
N= 500000 E=-.4971958E+04 <E>= -4949.00 Emn= -5041.9 ( 471K) Emx= -4863.3 ( 87K) Us= -9.38 a=0.25 m= 111 MOV R
E0,E1= -0.940507E+01 -0.955049E+01 <E0>,<E1>=-0.9313499E+01-0.9445252E+01 <Us(12,6,1)>= 6.7058 -13.1040 -2.9812
N= 600000 E=-.4951659E+04 <E>= -4949.46 Emn= -5041.9 ( 471K) Emx= -4863.3 ( 87K) Us= -9.54 a=0.87 m= 0 MOV A
E0,E1= -0.102947E+02 -0.104416E+02 <E0>,<E1>=-0.9474654E+01-0.9611119E+01 <Us(12,6,1)>= 6.5604 -12.9645 -3.1388
N= 700000 E=-.4956558E+04 <E>= -4946.72 Emn= -5041.9 ( 471K) Emx= -4863.3 ( 87K) Us= -9.53 a=0.25 m= 309 MOV R
E0,E1= -0.106345E+02 -0.108404E+02 <E0>,<E1>=-0.9463674E+01-0.9602785E+01 <Us(12,6,1)>= 6.5326 -12.8387 -3.2271
N= 800000 E=-.4980286E+04 <E>= -4950.57 Emn= -5041.9 ( 471K) Emx= -4863.3 ( 87K) Us= -9.35 a=0.25 m= 73 MOV R
E0,E1= -0.924429E+01 -0.939351E+01 <E0>,<E1>=-0.9281366E+01-0.9418500E+01 <Us(12,6,1)>= 6.6432 -12.8129 -3.1803
N= 900000 E=-.4939468E+04 <E>= -4950.36 Emn= -5041.9 ( 471K) Emx= -4863.3 ( 87K) Us= -9.28 a=0.86 m= 0 MOV A
E0,E1= -0.958631E+01 -0.979281E+01 <E0>,<E1>=-0.9207274E+01-0.9345451E+01 <Us(12,6,1)>= 6.5815 -12.6730 -3.1848
N=1000000 E=-.4966464E+04 <E>= -4950.50 Emn= -5041.9 ( 471K) Emx= -4863.3 ( 87K) Us= -9.26 a=0.25 m= 264 MOV R
E0,E1= -0.785744E+01 -0.797616E+01 <E0>,<E1>=-0.9186311E+01-0.9325013E+01 <Us(12,6,1)>= 6.3803 -12.4449 -3.1910
ENERGY RESULTS:
Total energy average= -4950.49933 kcal/mol
Total energy square average = 24508297.77660
Standard deviation = 29.22609 Range= 178.607 kcal/mol
Constant volume excess heat capacity= 9.66 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.76629E+01 kcal/mol
Solute-solvent energy= -9.2557 SD= 1.3189 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -9.2611 SD= 1.32 kcal/mol Correlation coefficient= 0.99710
Solute solvent energy with inscribed sphere cutoff reweighted average= -9.2673 kcal/mol
Solute-solvent energy contributions: 0.63803E+01 (1/r**12) -0.12445E+02 (1/r**6) -0.31910E+01 (1/r) kcal/mol
Pressure= 0.234270E+03 atm Virial sum= 0.736200E+03 kcal/mol/A Solute virial sum= -0.971607E-15 kcal/mol/A
Virial sum components= 0.284835E+03 0.216736E+03 0.234629E+03
Solute virial sum components: 0.291993E-15 -0.747825E-16 -0.118882E-14
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.50000
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.50000)-A'( 0.51000)=+kT*ln <E( 0.49000)-E( 0.50000)>=-.689718E-01 kcal/mol
A'( 0.51000)-A'( 0.50000)=-kT*ln <E( 0.51000)-E( 0.50000)>=-.697278E-01 kcal/mol
A'( 0.51000)-A'( 0.49000)=A'( 0.50000)-A'( 0.49000)+A'( 0.51000)-A'( 0.50000)=-0.13870E+00
<E(cplpar=0.490)> (in the cplpar=0.490 ensemble)= -9.150360 kcal/mol (for consistency check)
<E(cplpar=0.510)> (in the cplpar=0.510 ensemble)= -9.362065 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.25053 (at Nmc= 70915) 0.02543 (at Nmc= 254865) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.984838E+00 0.101669E+01
The energy difference at the initial configuration= -0.119851 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 11179
The solute has been perturbed 33333 times moved 28863 times
Maximum solvent acceptance rate= 0.765 at stepsize 0.01 max/2 at 0.17 max/3 at 0.25 max/5 at 0.48
Maximum of Pacc*|r| at |r|= 0.467 Maximum of Pacc*|r|**2 at |r|= 0.467
Testing for solvents not moved in 35 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Largest number of successive rejections= 30 (for solvent 179)
The smallest, largest and mean solvent acceptance rates= 0.15577 0.36774 0.25100
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 1.1 A
The average translational and rotational displacements per solvent step= 0.231263 A ; 6.88401 degrees
The total displacement of the solvent system= 39.555080 A
The average solvent displacement square= 3.122963 A**2
The average total solvent displacement= 1.604939 A SD= 0.739685 A
The minimum and maximum total solvent displacements= 0.344041 5.089622 A
Average translational correlation between successive solvent moves= -0.17458
The acceptance-rate * average displacement**2= 0.014520 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.099463 A
Number of crossing to neighboring cells in the current run:
0 8532 8820 9381 9597 8281 7902 9380 9135 7867
8730 8862 8898 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97536 0.99943 ( -55.88 57.26 deg)
Average solvent orientational correlation between start and end= 0.67076 +/- 0.34241 ( 38.43 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.3339E+02 0.8741E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1542E+02 0.1557E+02 0.1583E+02
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.4570E+06 0.2494E+07 kcal/mol
The oldest position is 20396 configurations old for solvent 111 probability of getting stuck= 0.357E-02
N=1100000 E=-.5000066E+04 <E>= -4951.89 Emn= -5041.9 ( 471K) Emx= -4863.3 ( 87K) Us= -9.23 a=0.25 m= 405 MOV R
E0,E1= -0.799190E+01 -0.807380E+01 <E0>,<E1>=-0.9156235E+01-0.9294091E+01 <Us(12,6,1)>= 6.3771 -12.4234 -3.1788
N=1200000 E=-.4932254E+04 <E>= -4952.21 Emn= -5041.9 ( 471K) Emx= -4863.3 ( 87K) Us= -9.19 a=0.87 m= 0 MOV A
E0,E1= -0.105472E+02 -0.107352E+02 <E0>,<E1>=-0.9121612E+01-0.9259868E+01 <Us(12,6,1)>= 6.3650 -12.3815 -3.1742
N=1300000 E=-.4947521E+04 <E>= -4952.56 Emn= -5041.9 ( 471K) Emx= -4863.3 ( 87K) Us= -9.05 a=0.25 m= 380 MOV R
E0,E1= -0.605949E+01 -0.608813E+01 <E0>,<E1>=-0.8979105E+01-0.9112532E+01 <Us(12,6,1)>= 6.2417 -12.2441 -3.0435
N=1400000 E=-.4943301E+04 <E>= -4952.58 Emn= -5041.9 ( 471K) Emx= -4863.3 ( 87K) Us= -8.85 a=0.25 m= 80 MOV R
E0,E1= -0.771010E+01 -0.781459E+01 <E0>,<E1>=-0.8783539E+01-0.8910810E+01 <Us(12,6,1)>= 6.2262 -12.1960 -2.8774
N=1500000 E=-.4949641E+04 <E>= -4951.40 Emn= -5041.9 ( 471K) Emx= -4863.3 ( 87K) Us= -8.77 a=0.87 m= 0 MOV A
E0,E1= -0.722388E+01 -0.731952E+01 <E0>,<E1>=-0.8709704E+01-0.8833922E+01 <Us(12,6,1)>= 6.1318 -12.1038 -2.7999
N=1600000 E=-.4954651E+04 <E>= -4949.66 Emn= -5041.9 ( 471K) Emx= -4863.3 ( 87K) Us= -8.75 a=0.25 m= 475 MOV R
E0,E1= -0.884138E+01 -0.896750E+01 <E0>,<E1>=-0.8689616E+01-0.8813082E+01 <Us(12,6,1)>= 6.1172 -12.0859 -2.7827
N=1700000 E=-.4910927E+04 <E>= -4949.06 Emn= -5041.9 ( 471K) Emx= -4863.3 ( 87K) Us= -8.70 a=0.25 m= 352 MOV R
E0,E1= -0.492487E+01 -0.491380E+01 <E0>,<E1>=-0.8638620E+01-0.8759989E+01 <Us(12,6,1)>= 6.1646 -12.1216 -2.7423
N=1800000 E=-.4956775E+04 <E>= -4949.45 Emn= -5041.9 ( 471K) Emx= -4863.3 ( 87K) Us= -8.60 a=0.87 m= 0 MOV A
E0,E1= -0.886896E+01 -0.896180E+01 <E0>,<E1>=-0.8538940E+01-0.8657280E+01 <Us(12,6,1)>= 6.2317 -12.1730 -2.6568
N=1900000 E=-.4928882E+04 <E>= -4949.22 Emn= -5041.9 ( 471K) Emx= -4863.3 ( 87K) Us= -8.63 a=0.25 m= 471 MOV R
E0,E1= -0.806746E+01 -0.815275E+01 <E0>,<E1>=-0.8569614E+01-0.8688486E+01 <Us(12,6,1)>= 6.2261 -12.2028 -2.6523
N=2000000 E=-.4916799E+04 <E>= -4947.67 Emn= -5041.9 ( 471K) Emx= -4862.2 (1926K) Us= -8.68 a=0.25 m= 152 MOV R
E0,E1= -0.111022E+02 -0.112825E+02 <E0>,<E1>=-0.8618184E+01-0.8738059E+01 <Us(12,6,1)>= 6.2574 -12.2648 -2.6708
ENERGY RESULTS:
Total energy average= -4947.67372 kcal/mol
Total energy square average = 24480165.37641
Standard deviation = 26.27027 Range= 179.654 kcal/mol
Constant volume excess heat capacity= 7.81 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.76629E+01 kcal/mol
Solute-solvent energy= -8.6781 SD= 1.5433 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -8.6746 SD= 1.55 kcal/mol Correlation coefficient= 0.99759
Solute solvent energy with inscribed sphere cutoff reweighted average= -8.7026 kcal/mol
Solute-solvent energy contributions: 0.62574E+01 (1/r**12) -0.12265E+02 (1/r**6) -0.26708E+01 (1/r) kcal/mol
Pressure= 0.690583E+02 atm Virial sum= 0.844638E+03 kcal/mol/A Solute virial sum= 0.417729E-16 kcal/mol/A
Virial sum components= 0.340435E+03 0.251013E+03 0.253190E+03
Solute virial sum components: 0.291272E-16 0.890063E-17 0.374501E-17
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.50000
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.50000)-A'( 0.51000)=+kT*ln <E( 0.49000)-E( 0.50000)>=-.594094E-01 kcal/mol
A'( 0.51000)-A'( 0.50000)=-kT*ln <E( 0.51000)-E( 0.50000)>=-.604598E-01 kcal/mol
A'( 0.51000)-A'( 0.49000)=A'( 0.50000)-A'( 0.49000)+A'( 0.51000)-A'( 0.50000)=-0.11987E+00
<E(cplpar=0.490)> (in the cplpar=0.490 ensemble)= -4.060683 kcal/mol (for consistency check)
<E(cplpar=0.510)> (in the cplpar=0.510 ensemble)= -4.039744 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.25053 (at Nmc= 70915) 0.10496 (at Nmc= 1695177) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.100087E+01 0.100090E+01
The energy difference at the initial configuration= -0.119851 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 22945
The solute has been perturbed 66666 times moved 57903 times
Maximum solvent acceptance rate= 0.744 at stepsize 0.01 max/2 at 0.18 max/3 at 0.26 max/5 at 0.48
Maximum of Pacc*|r| at |r|= 0.467 Maximum of Pacc*|r|**2 at |r|= 0.467
Testing for solvents not moved in 34 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Largest number of successive rejections= 31 (for solvent 379)
The smallest, largest and mean solvent acceptance rates= 0.17722 0.34458 0.25228
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 0.4 A
The average translational and rotational displacements per solvent step= 0.116244 A ; 3.45471 degrees
The total displacement of the solvent system= 55.571476 A
The average solvent displacement square= 6.164050 A**2
The average total solvent displacement= 2.250183 A SD= 1.049155 A
The minimum and maximum total solvent displacements= 0.221233 5.898902 A
Average translational correlation between successive solvent moves= -0.17274
The acceptance-rate * average displacement**2= 0.003687 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.050228 A
Number of crossing to neighboring cells in the current run:
0 9806 9959 10196 10440 9288 9101 10506 10268 8983
9838 10057 10180 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99998 0.99716 ( -57.29 57.13 deg)
Average solvent orientational correlation between start and end= 0.52859 +/- 0.43043 ( 30.29 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.1645E+02 0.4294E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.7547E+01 0.7625E+01 0.7874E+01
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.2252E+06 0.1225E+07 kcal/mol
The oldest position is 19472 configurations old for solvent 496 probability of getting stuck= 0.595E-02
N=2100000 E=-.4906478E+04 <E>= -4945.59 Emn= -5041.9 ( 471K) Emx= -4850.1 (2024K) Us= -8.68 a=0.87 m= 0 MOV A
E0,E1= -0.838589E+01 -0.849788E+01 <E0>,<E1>=-0.8620024E+01-0.8739569E+01 <Us(12,6,1)>= 6.2903 -12.3118 -2.6583
N=2200000 E=-.4910485E+04 <E>= -4944.03 Emn= -5041.9 ( 471K) Emx= -4850.1 (2024K) Us= -8.65 a=0.25 m= 66 MOV R
E0,E1= -0.966301E+01 -0.982050E+01 <E0>,<E1>=-0.8592474E+01-0.8710787E+01 <Us(12,6,1)>= 6.3783 -12.4148 -2.6152
N=2300000 E=-.4900767E+04 <E>= -4943.22 Emn= -5041.9 ( 471K) Emx= -4850.1 (2024K) Us= -8.62 a=0.25 m= 299 MOV R
E0,E1= -0.653597E+01 -0.656862E+01 <E0>,<E1>=-0.8566750E+01-0.8682845E+01 <Us(12,6,1)>= 6.4175 -12.4886 -2.5536
N=2400000 E=-.4912141E+04 <E>= -4941.71 Emn= -5041.9 ( 471K) Emx= -4850.1 (2024K) Us= -8.60 a=0.87 m= 0 MOV A
E0,E1= -0.805610E+01 -0.817179E+01 <E0>,<E1>=-0.8542113E+01-0.8657655E+01 <Us(12,6,1)>= 6.5449 -12.6074 -2.5374
N=2500000 E=-.4860417E+04 <E>= -4940.17 Emn= -5041.9 ( 471K) Emx= -4850.1 (2024K) Us= -8.56 a=0.25 m= 6 MOV R
E0,E1= -0.770418E+01 -0.780644E+01 <E0>,<E1>=-0.8498108E+01-0.8612019E+01 <Us(12,6,1)>= 6.6435 -12.7073 -2.4913
........................................ Programmed self test at Nmc= 2500000 .......................................
Full self test passed (is= 7 Nmc= 2500000) Edev= 0.681E-02
Full self test passed (is= 1 Nmc= 2500000) Edev= 0.681E-02
........................................................................................................................
N=2600000 E=-.4850985E+04 <E>= -4937.66 Emn= -5041.9 ( 471K) Emx= -4825.5 (2551K) Us= -8.49 a=0.25 m= 129 MOV A
E0,E1= -0.388168E+01 -0.388119E+01 <E0>,<E1>=-0.8429146E+01-0.8540920E+01 <Us(12,6,1)>= 6.7198 -12.7734 -2.4315
N=2700000 E=-.4846037E+04 <E>= -4934.75 Emn= -5041.9 ( 471K) Emx= -4808.7 (2669K) Us= -8.41 a=0.86 m= 0 MOV A
E0,E1= -0.831949E+01 -0.843000E+01 <E0>,<E1>=-0.8360263E+01-0.8469633E+01 <Us(12,6,1)>= 6.7881 -12.8361 -2.3669
N=2800000 E=-.4893398E+04 <E>= -4931.98 Emn= -5041.9 ( 471K) Emx= -4808.3 (2725K) Us= -8.40 a=0.25 m= 62 MOV A
E0,E1= -0.716126E+01 -0.728688E+01 <E0>,<E1>=-0.8343579E+01-0.8452983E+01 <Us(12,6,1)>= 6.8462 -12.8806 -2.3639
N=2900000 E=-.4916168E+04 <E>= -4930.70 Emn= -5041.9 ( 471K) Emx= -4808.3 (2725K) Us= -8.40 a=0.25 m= 266 MOV R
E0,E1= -0.807235E+01 -0.822945E+01 <E0>,<E1>=-0.8343514E+01-0.8454409E+01 <Us(12,6,1)>= 6.9626 -12.9529 -2.4087
N=3000000 E=-.4915836E+04 <E>= -4930.08 Emn= -5041.9 ( 471K) Emx= -4808.3 (2725K) Us= -8.38 a=0.86 m= 0 MOV R
E0,E1= -0.851613E+01 -0.857652E+01 <E0>,<E1>=-0.8326373E+01-0.8436022E+01 <Us(12,6,1)>= 6.9815 -12.9825 -2.3802
ENERGY RESULTS:
Total energy average= -4930.08412 kcal/mol
Total energy square average = 24307100.53219
Standard deviation = 37.02810 Range= 233.581 kcal/mol
Constant volume excess heat capacity= 15.51 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.76629E+01 kcal/mol
Solute-solvent energy= -8.3812 SD= 1.5754 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -8.3835 SD= 1.59 kcal/mol Correlation coefficient= 0.99771
Solute solvent energy with inscribed sphere cutoff reweighted average= -8.4191 kcal/mol
Solute-solvent energy contributions: 0.69815E+01 (1/r**12) -0.12982E+02 (1/r**6) -0.23802E+01 (1/r) kcal/mol
Pressure= -0.413803E+02 atm Virial sum= 0.917126E+03 kcal/mol/A Solute virial sum= 0.188849E-16 kcal/mol/A
Virial sum components= 0.357824E+03 0.252714E+03 0.306588E+03
Solute virial sum components: -0.137124E-17 0.897081E-17 0.112853E-16
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.50000
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.50000)-A'( 0.51000)=+kT*ln <E( 0.49000)-E( 0.50000)>=-.542654E-01 kcal/mol
A'( 0.51000)-A'( 0.50000)=-kT*ln <E( 0.51000)-E( 0.50000)>=-.553794E-01 kcal/mol
A'( 0.51000)-A'( 0.49000)=A'( 0.50000)-A'( 0.49000)+A'( 0.51000)-A'( 0.50000)=-0.10964E+00
<E(cplpar=0.490)> (in the cplpar=0.490 ensemble)= -2.610748 kcal/mol (for consistency check)
<E(cplpar=0.510)> (in the cplpar=0.510 ensemble)= -2.580412 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.25053 (at Nmc= 70915) 0.10496 (at Nmc= 1695177) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.100960E+01 0.992352E+00
The energy difference at the initial configuration= -0.119851 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 35158
The solute has been perturbed 100000 times moved 85969 times
Maximum solvent acceptance rate= 0.723 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.48
Maximum of Pacc*|r| at |r|= 0.467 Maximum of Pacc*|r|**2 at |r|= 0.467
Testing for solvents not moved in 34 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Largest number of successive rejections= 20 (for solvent 14)
The smallest, largest and mean solvent acceptance rates= 0.19801 0.34407 0.25453
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 1.2 A
The average translational and rotational displacements per solvent step= 0.078627 A ; 2.33439 degrees
The total displacement of the solvent system= 65.946213 A
The average solvent displacement square= 8.680446 A**2
The average total solvent displacement= 2.658294 A SD= 1.270401 A
The minimum and maximum total solvent displacements= 0.225475 7.563177 A
Average translational correlation between successive solvent moves= -0.17274
The acceptance-rate * average displacement**2= 0.001698 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.034091 A
Number of crossing to neighboring cells in the current run:
0 10767 10864 11473 11482 10124 10173 11605 11497 10086
10868 11197 11574 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97302 0.99847 ( -55.75 57.21 deg)
Average solvent orientational correlation between start and end= 0.37472 +/- 0.50360 ( 21.47 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.1722E+02 0.2806E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.5097E+01 0.5015E+01 0.5178E+01
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.2357E+06 0.8008E+06 kcal/mol
The oldest position is 13195 configurations old for solvent 439 probability of getting stuck= 0.165E+00
N=3100000 E=-.4921215E+04 <E>= -4930.07 Emn= -5041.9 ( 471K) Emx= -4808.3 (2725K) Us= -8.38 a=0.25 m= 401 MOV R
E0,E1= -0.877420E+01 -0.886988E+01 <E0>,<E1>=-0.8323429E+01-0.8432779E+01 <Us(12,6,1)>= 6.9894 -12.9899 -2.3777
N=3200000 E=-.4915422E+04 <E>= -4929.41 Emn= -5041.9 ( 471K) Emx= -4808.3 (2725K) Us= -8.33 a=0.25 m= 278 MOV R
E0,E1= -0.435035E+01 -0.431426E+01 <E0>,<E1>=-0.8280141E+01-0.8387332E+01 <Us(12,6,1)>= 6.9329 -12.9361 -2.3306
N=3300000 E=-.4966603E+04 <E>= -4929.72 Emn= -5041.9 ( 471K) Emx= -4808.3 (2725K) Us= -8.30 a=0.86 m= 0 MOV A
E0,E1= -0.781959E+01 -0.791053E+01 <E0>,<E1>=-0.8244756E+01-0.8350365E+01 <Us(12,6,1)>= 6.8816 -12.8907 -2.2884
N=3400000 E=-.4935371E+04 <E>= -4930.57 Emn= -5041.9 ( 471K) Emx= -4808.3 (2725K) Us= -8.32 a=0.25 m= 245 MOV R
E0,E1= -0.854367E+01 -0.862049E+01 <E0>,<E1>=-0.8264461E+01-0.8370657E+01 <Us(12,6,1)>= 6.8867 -12.9011 -2.3031
N=3500000 E=-.4945133E+04 <E>= -4930.77 Emn= -5041.9 ( 471K) Emx= -4808.3 (2725K) Us= -8.34 a=0.25 m= 36 MOV A
E0,E1= -0.894098E+01 -0.908129E+01 <E0>,<E1>=-0.8283433E+01-0.8390629E+01 <Us(12,6,1)>= 6.8912 -12.9009 -2.3273
N=3600000 E=-.4892715E+04 <E>= -4930.77 Emn= -5041.9 ( 471K) Emx= -4808.3 (2725K) Us= -8.35 a=0.86 m= 0 MOV A
E0,E1= -0.788120E+01 -0.799105E+01 <E0>,<E1>=-0.8295504E+01-0.8403226E+01 <Us(12,6,1)>= 6.8811 -12.8753 -2.3552
N=3700000 E=-.4886858E+04 <E>= -4929.82 Emn= -5041.9 ( 471K) Emx= -4808.3 (2725K) Us= -8.32 a=0.25 m= 123 MOV A
E0,E1= -0.510658E+01 -0.516193E+01 <E0>,<E1>=-0.8269249E+01-0.8375956E+01 <Us(12,6,1)>= 6.8654 -12.8521 -2.3358
N=3800000 E=-.4924718E+04 <E>= -4929.36 Emn= -5041.9 ( 471K) Emx= -4808.3 (2725K) Us= -8.29 a=0.25 m= 373 MOV R
E0,E1= -0.804575E+01 -0.813546E+01 <E0>,<E1>=-0.8233023E+01-0.8338710E+01 <Us(12,6,1)>= 6.8831 -12.8556 -2.3134
N=3900000 E=-.4902656E+04 <E>= -4928.88 Emn= -5041.9 ( 471K) Emx= -4808.3 (2725K) Us= -8.25 a=0.86 m= 0 MOV R
E0,E1= -0.774366E+01 -0.785070E+01 <E0>,<E1>=-0.8201002E+01-0.8305461E+01 <Us(12,6,1)>= 6.8393 -12.8132 -2.2794
N=4000000 E=-.4893728E+04 <E>= -4928.40 Emn= -5041.9 ( 471K) Emx= -4808.3 (2725K) Us= -8.21 a=0.25 m= 306 MOV R
E0,E1= -0.685717E+01 -0.691663E+01 <E0>,<E1>=-0.8154762E+01-0.8257798E+01 <Us(12,6,1)>= 6.8227 -12.7867 -2.2423
ENERGY RESULTS:
Total energy average= -4928.40246 kcal/mol
Total energy square average = 24290369.87089
Standard deviation = 34.91460 Range= 233.581 kcal/mol
Constant volume excess heat capacity= 13.79 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.76629E+01 kcal/mol
Solute-solvent energy= -8.2063 SD= 1.5873 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -8.1925 SD= 1.61 kcal/mol Correlation coefficient= 0.99701
Solute solvent energy with inscribed sphere cutoff reweighted average= -8.2485 kcal/mol
Solute-solvent energy contributions: 0.68227E+01 (1/r**12) -0.12787E+02 (1/r**6) -0.22423E+01 (1/r) kcal/mol
Pressure= 0.326652E+02 atm Virial sum= 0.868525E+03 kcal/mol/A Solute virial sum= 0.237944E-18 kcal/mol/A
Virial sum components= 0.328864E+03 0.239790E+03 0.299871E+03
Solute virial sum components: -0.158583E-18 -0.146244E-17 0.185897E-17
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.50000
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.50000)-A'( 0.51000)=+kT*ln <E( 0.49000)-E( 0.50000)>=-.509174E-01 kcal/mol
A'( 0.51000)-A'( 0.50000)=-kT*ln <E( 0.51000)-E( 0.50000)>=-.521154E-01 kcal/mol
A'( 0.51000)-A'( 0.49000)=A'( 0.50000)-A'( 0.49000)+A'( 0.51000)-A'( 0.50000)=-0.10303E+00
<E(cplpar=0.490)> (in the cplpar=0.490 ensemble)= -1.927969 kcal/mol (for consistency check)
<E(cplpar=0.510)> (in the cplpar=0.510 ensemble)= -1.913375 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.25053 (at Nmc= 70915) 0.10496 (at Nmc= 1695177) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.101533E+01 0.986897E+00
The energy difference at the initial configuration= -0.119851 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 46747
The solute has been perturbed 133333 times moved 114643 times
Maximum solvent acceptance rate= 0.690 at stepsize 0.01 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.191 Maximum of Pacc*|r|**2 at |r|= 0.467
Testing for solvents not moved in 34 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Solvent 351 c= 12.4 4.7 6.9 Eb= -22.434 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 43 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 34 successive trys
Largest number of successive rejections= 43 (for solvent 351)
The smallest, largest and mean solvent acceptance rates= 0.20720 0.32356 0.25387
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 2.7 A
The average translational and rotational displacements per solvent step= 0.057398 A ; 1.70976 degrees
The total displacement of the solvent system= 75.461021 A
The average solvent displacement square= 11.365999 A**2
The average total solvent displacement= 3.086307 A SD= 1.356727 A
The minimum and maximum total solvent displacements= 0.336160 9.266915 A
Average translational correlation between successive solvent moves= -0.17375
The acceptance-rate * average displacement**2= 0.000903 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.024828 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.27477E-05 0.26010E-05 0.26856E-05
Number of crossing to neighboring cells in the current run:
0 11718 12173 12654 12836 11465 11310 12503 12413 11062
11924 12036 12269 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.96478 0.99980 ( -55.28 57.28 deg)
Average solvent orientational correlation between start and end= 0.30581 +/- 0.53145 ( 17.52 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.9340E+01 0.2157E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3827E+01 0.3826E+01 0.3936E+01
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.1278E+06 0.6155E+06 kcal/mol
The oldest position is 20035 configurations old for solvent 351 probability of getting stuck= 0.409E-02
N=4100000 E=-.4961418E+04 <E>= -4928.62 Emn= -5041.9 ( 471K) Emx= -4808.3 (2725K) Us= -8.19 a=0.25 m= 21 MOV R
E0,E1= -0.102191E+02 -0.103835E+02 <E0>,<E1>=-0.8137615E+01-0.8240284E+01 <Us(12,6,1)>= 6.8298 -12.7834 -2.2353
N=4200000 E=-.4935159E+04 <E>= -4928.72 Emn= -5041.9 ( 471K) Emx= -4808.3 (2725K) Us= -8.22 a=0.86 m= 0 MOV A
E0,E1= -0.890217E+01 -0.904748E+01 <E0>,<E1>=-0.8169173E+01-0.8273460E+01 <Us(12,6,1)>= 6.8604 -12.8043 -2.2774
N=4300000 E=-.4844918E+04 <E>= -4928.34 Emn= -5041.9 ( 471K) Emx= -4808.3 (2725K) Us= -8.21 a=0.25 m= 113 MOV A
E0,E1= -0.695901E+01 -0.703259E+01 <E0>,<E1>=-0.8155900E+01-0.8259905E+01 <Us(12,6,1)>= 6.8652 -12.8060 -2.2671
N=4400000 E=-.4911787E+04 <E>= -4927.51 Emn= -5041.9 ( 471K) Emx= -4808.3 (2725K) Us= -8.19 a=0.25 m= 435 MOV A
E0,E1= -0.766456E+01 -0.775173E+01 <E0>,<E1>=-0.8137484E+01-0.8241157E+01 <Us(12,6,1)>= 6.8949 -12.8322 -2.2521
N=4500000 E=-.4925593E+04 <E>= -4927.53 Emn= -5041.9 ( 471K) Emx= -4808.3 (2725K) Us= -8.19 a=0.86 m= 0 MOV A
E0,E1= -0.108112E+02 -0.109783E+02 <E0>,<E1>=-0.8141412E+01-0.8245003E+01 <Us(12,6,1)>= 6.8981 -12.8401 -2.2512
N=4600000 E=-.4924196E+04 <E>= -4927.19 Emn= -5041.9 ( 471K) Emx= -4808.3 (2725K) Us= -8.21 a=0.25 m= 401 MOV R
E0,E1= -0.783650E+01 -0.794200E+01 <E0>,<E1>=-0.8160646E+01-0.8264741E+01 <Us(12,6,1)>= 6.9177 -12.8643 -2.2661
N=4700000 E=-.4922516E+04 <E>= -4927.06 Emn= -5041.9 ( 471K) Emx= -4808.3 (2725K) Us= -8.22 a=0.25 m= 306 MOV R
E0,E1= -0.966033E+01 -0.978713E+01 <E0>,<E1>=-0.8167117E+01-0.8271414E+01 <Us(12,6,1)>= 6.9425 -12.8865 -2.2753
N=4800000 E=-.4903687E+04 <E>= -4926.34 Emn= -5041.9 ( 471K) Emx= -4808.3 (2725K) Us= -8.23 a=0.86 m= 0 MOV A
E0,E1= -0.829444E+01 -0.842989E+01 <E0>,<E1>=-0.8181893E+01-0.8286793E+01 <Us(12,6,1)>= 6.9190 -12.8678 -2.2856
N=4900000 E=-.4885614E+04 <E>= -4925.96 Emn= -5041.9 ( 471K) Emx= -4808.3 (2725K) Us= -8.24 a=0.25 m= 337 MOV A
E0,E1= -0.712425E+01 -0.720197E+01 <E0>,<E1>=-0.8183704E+01-0.8288879E+01 <Us(12,6,1)>= 6.8677 -12.8120 -2.2920
N=5000000 E=-.4918930E+04 <E>= -4925.33 Emn= -5041.9 ( 471K) Emx= -4808.3 (2725K) Us= -8.22 a=0.25 m= 420 MOV R
E0,E1= -0.717728E+01 -0.728099E+01 <E0>,<E1>=-0.8163839E+01-0.8268826E+01 <Us(12,6,1)>= 6.8613 -12.7920 -2.2856
ENERGY RESULTS:
Total energy average= -4925.33042 kcal/mol
Total energy square average = 24260039.33155
Standard deviation = 34.05258 Range= 233.581 kcal/mol
Constant volume excess heat capacity= 13.12 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.76629E+01 kcal/mol
Solute-solvent energy= -8.2163 SD= 1.5642 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -8.1737 SD= 1.58 kcal/mol Correlation coefficient= 0.99631
Solute solvent energy with inscribed sphere cutoff reweighted average= -8.2246 kcal/mol
Solute-solvent energy contributions: 0.68613E+01 (1/r**12) -0.12792E+02 (1/r**6) -0.22856E+01 (1/r) kcal/mol
Pressure= 0.348503E+02 atm Virial sum= 0.867091E+03 kcal/mol/A Solute virial sum= -0.117191E-16 kcal/mol/A
Virial sum components= 0.323213E+03 0.239994E+03 0.303884E+03
Solute virial sum components: -0.607651E-18 -0.235010E-17 -0.876133E-17
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.50000
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.50000)-A'( 0.51000)=+kT*ln <E( 0.49000)-E( 0.50000)>=-.519209E-01 kcal/mol
A'( 0.51000)-A'( 0.50000)=-kT*ln <E( 0.51000)-E( 0.50000)>=-.530636E-01 kcal/mol
A'( 0.51000)-A'( 0.49000)=A'( 0.50000)-A'( 0.49000)+A'( 0.51000)-A'( 0.50000)=-0.10498E+00
<E(cplpar=0.490)> (in the cplpar=0.490 ensemble)= -1.619858 kcal/mol (for consistency check)
<E(cplpar=0.510)> (in the cplpar=0.510 ensemble)= -1.682774 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.26232 (at Nmc= 4169768) 0.11234 (at Nmc= 4068148) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.101361E+01 0.988479E+00
The energy difference at the initial configuration= -0.119851 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 58690
The solute has been perturbed 166666 times moved 143110 times
Maximum solvent acceptance rate= 0.699 at stepsize 0.01 max/2 at 0.19 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.191 Maximum of Pacc*|r|**2 at |r|= 0.467
Testing for solvents not moved in 34 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Solvent 172 c= -11.0 3.7 -4.2 Eb= -21.608 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 35 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 34 successive trys
Largest number of successive rejections= 35 (for solvent 172)
The smallest, largest and mean solvent acceptance rates= 0.20795 0.30915 0.25389
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 2.3 A
The average translational and rotational displacements per solvent step= 0.046326 A ; 1.37624 degrees
The total displacement of the solvent system= 85.220978 A
The average solvent displacement square= 14.496238 A**2
The average total solvent displacement= 3.489818 A SD= 1.522304 A
The minimum and maximum total solvent displacements= 0.389760 8.516080 A
Average translational correlation between successive solvent moves= -0.17340
The acceptance-rate * average displacement**2= 0.000588 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.020046 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.28433E-05 0.27774E-05 0.31302E-05
Number of crossing to neighboring cells in the current run:
0 13002 13465 13506 13975 12629 12572 13468 13341 12471
13182 13153 13193 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99937 0.99672 ( -57.26 57.11 deg)
Average solvent orientational correlation between start and end= 0.23572 +/- 0.56637 ( 13.51 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.8278E+01 0.1716E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3092E+01 0.3083E+01 0.3109E+01
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.1133E+06 0.4896E+06 kcal/mol
The oldest position is 18725 configurations old for solvent 172 probability of getting stuck= 0.732E-02
Energy 2*sd= 7.8766 block size= 100000 nup= 25 ndown= 25 nrun= 13 >>>
Energy 2*sd= 10.4870 block size= 200000 nup= 12 ndown= 13 nrun= 6 Correlated
Energy 2*sd= 14.1615 block size= 400000 nup= 6 ndown= 6 nrun= 4 Uncorrelated
Energy 2*sd= 17.6832 block size= 800000 nup= 3 ndown= 3 nrun= 2 ???
Energy 2*sd= 24.1760 block size= 1600000 nup= 1 ndown= 2 nrun= 2 ???
Vir. sum 2*sd= 64.8870 block size= 100000 nup= 25 ndown= 25 nrun= 18 >>>
Vir. sum 2*sd= 83.7884 block size= 200000 nup= 12 ndown= 13 nrun= 12 Uncorrelated
Vir. sum 2*sd= 106.6027 block size= 400000 nup= 6 ndown= 6 nrun= 8 Uncorrelated
Vir. sum 2*sd= 120.6506 block size= 800000 nup= 3 ndown= 3 nrun= 3 ???
Vir. sum 2*sd= 156.6973 block size= 1600000 nup= 1 ndown= 2 nrun= 2 ???
e(E-E0) 2*sd= 0.0087 block size= 100000 nup= 25 ndown= 25 nrun= 16 >>>
e(E-E0) 2*sd= 0.0106 block size= 200000 nup= 12 ndown= 13 nrun= 13 Uncorrelated
e(E-E0) 2*sd= 0.0132 block size= 400000 nup= 6 ndown= 6 nrun= 5 Uncorrelated
e(E-E0) 2*sd= 0.0141 block size= 800000 nup= 3 ndown= 3 nrun= 3 ???
e(E-E0) 2*sd= 0.0165 block size= 1600000 nup= 1 ndown= 2 nrun= 2 ???
Average from 1 to 5000000 : <U>= -0.4925330E+04 <Uslt>= -0.8216335E+01
Average from 1 to 5000000 : <Uslt(12,6,1)>= 0.6861319E+01 -0.1279202E+02 -0.2285633E+01
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
Energy block averages: * Heat capacity: o
+ * +
+ * o o +
+ o +
+ +
-0.4867E+04+ o + 0.1498E+02
+ o +
+ +
+ o o +
+ * o o +
-0.4880E+04+ o + 0.1414E+02
+ o +
+ o +
+ o +
+ o o o +
-0.4892E+04+ o o * o + 0.1329E+02
+ o @ +
+ * * o o @+
+ o +
+ +
-0.4904E+04+ * * + 0.1244E+02
+ +
+ o * * * +
+* * * * +
+ * * * * +
-0.4917E+04+ + 0.1159E+02
+ * o +
+ o o * +
+ * +
+ o * +
-0.4929E+04+ * + 0.1075E+02
+ * * * +
+ * +
+ o * +
+ * * * +
-0.4942E+04+ * * + 0.9898E+01
+ o +
+ * o * +
+ * o +
+ o +
-0.4954E+04+ * * * + 0.9051E+01
+ * * o o +
+ o * * +
+ o o +
+ o +
-0.4966E+04+ o * + 0.8203E+01
+ o +
+o o o +
+ o o +
+ * * o +
-0.4979E+04+ * o + 0.7355E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.595E+06 0.109E+07 0.158E+07 0.208E+07 0.257E+07 0.307E+07 0.356E+07 0.406E+07 0.455E+07 0.505E+07
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
exp(-(e1-e0)/kT) block avg: * exp(-(e1-e0)/kT) running avg: o
+ +
+ * +
+ +
+ * * * +
-0.2551E+01+ + -0.2551E+01
+ +
+ * +
+ * * +
+ +
-0.3223E+01+ + -0.3223E+01
+ * +
+ * * +
+ * +
+ * * +
-0.3895E+01+ * + -0.3895E+01
+ * +
+ * +
+ +
+ * * +
-0.4567E+01+ * + -0.4567E+01
+ * * +
+ *+
+ +
+ * * +
-0.5238E+01+ * o o o o o o o o o + -0.5238E+01
+ * o o o o o o o o o+
+ o o o o o +
+ * o * o +
+ * o * +
-0.5910E+01+ o o + -0.5910E+01
+ o o o o o * +
+ * o o +
+ o o * * +
+ o * * +
-0.6582E+01+ * + -0.6582E+01
+ o o o * +
+ o +
+ o o o o o o * +
+ * +
-0.7254E+01+ * * + -0.7254E+01
+ * +
+@ +
+ * +
+ * +
-0.7926E+01+ o * + -0.7926E+01
+ * +
+ +
+ * +
+ +
-0.8598E+01+ * + -0.8598E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.595E+06 0.109E+07 0.158E+07 0.208E+07 0.257E+07 0.307E+07 0.356E+07 0.406E+07 0.455E+07 0.505E+07
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
Solvent diffusion (A**2): * Orientational correlation: O
+ +
+ +
+ +
+ +
0.1800E+02+ + 0.9000E+00
+ +
+ +
+ +
+ +
0.1600E+02+ + 0.8000E+00
+ +
+ +
+ +
+ *+
0.1400E+02+ + 0.7000E+00
+ +
+o +
+ +
+ +
0.1200E+02+ + 0.6000E+00
+ +
+ * +
+ +
+ o +
0.1000E+02+ + 0.5000E+00
+ +
+ +
+ +
+ * +
0.8000E+01+ + 0.4000E+00
+ +
+ o +
+ +
+ +
0.6000E+01+ * o + 0.3000E+00
+ +
+ +
+ +
+ o+
0.4000E+01+ + 0.2000E+00
+ +
+ +
+* +
+ +
0.2000E+01+ + 0.1000E+00
+ +
+ +
+ +
+ +
0.0000E+00+ + 0.0000E+00
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+07 0.140E+07 0.181E+07 0.221E+07 0.262E+07 0.302E+07 0.342E+07 0.383E+07 0.423E+07 0.464E+07 0.504E+07
Checkpoint file is saved on file pm.61.ckp at Nmc= 5000000
+++++ Run number is incremented to 62
Current coordinates are saved on file pm.62.crd
Date: Tue Jul 20 03:11:27 2010
Unix hostname: atlas.physbio.mssm.edu
Unix directory: /hosts/atlas/homes/mezei/.www/mmc/examples
CPU time: 0 days, 3 hours, 0 minutes, 25 seconds (system time= 6.08 seconds)
Checkpoint file was saved after running 0 days 3 hours and 0 minutes
----- WARNING: Checkpoint file saving interval is too long ( 90.2 minutes)
Checkpoint file saving frequency= 2500000 MC steps
The CHKP key can override the default saving frequency
MMC> Input line 45 : WCNF ASCI UNCH 70
MMC> Input line 46 : !New coupling parameter - lambda=0.887298
MMC> Input line 47 : FREE PMLI CCMX
MMC> Input line 49 : !Restore solute to original initial and final state
MMC> Input line 50 : SLTA SMPL MMC FILE 16 16 8 16 1
>>>>> OVERRIDE: solute atom group numbers starting at 9 have been incremented by 1
Number of different atom types found in the solute= 4
MMC> Input line 51 : FILE pm 70
----- WARNING: New file name root was read: pm - all open files are closed
MMC> Input line 52 : CNFG READ ASCI NOFX
+++++ Solute coordinates c0,c1 on file pm.70.crd have been permanently modified to
(1-19.3649) * c0 + 19.3649 * c1 and (1-20.3649) * c0 + 20.3649 * c1
with the assumption that the solute coordinates c0,c1 on file pm.70.crd have been already previously modified to
(1- 0.4900) * c0 + 0.4900 * c1 and (1- 0.5100) * + 0.5100 * c1
MMC> Input line 53 : !Equilibrate
MMC> Input line 54 : RUNS 1000000 100000 1000000 1000000 100000
Maximum difference between solute coordinates on file pm.70.crd and the input file = 0.00000 A
----- WARNING: Solvent 20 was reset into the cell (COM= -6.14596 11.68440 7.88661)
----- WARNING: Solvent 326 was reset into the cell (COM= -6.36447 4.61137 13.18150)
R U N I N F O R M A T I O N:
TITL: Perturbation method test ethane - acetaldehyde
TITL: 3-point Gaussian quadrature (probably inadequate)
FILE: Run number=70
Estimated memory use: over 58.0 Mb
Checkpoint file=pm.70.ckp - unit number= 11
Estimated size: over 24.7 Mb
Canonical ensemble
RUNS: Number of Monte Carlo steps to run= 1000000
Result summary printed at every 100000 steps
Checkpoint file saved at every 2500000 steps
Control function block size= 100000 steps
Full results printed and bulk distributions saved at every 1000000 steps
SEED: Random number seed=27720.*2^48 + 50583.*2^32 + 1430.*2^16 + 3577. Scrambler seed= 24264
DSTC: Bulk solute and solvent distribution functions are not calculated at all
SLFT: The program will stop after a failed startup self test
SLFT: The program will make an attempt to fix after a failed compulsory self test
Energy Virial Torsion angle COM Rot matrix solute pos D12 D13
SLFT: Self test tolerances: 0.1E-03 0.1E-02 0.100 0.1E-02 0.1E-03 0.1E-02 0.2E+00 0.3E+00
P O T E N T I A L F U N C T I O N I N F O R M A T I O N:
HRDW: Energy calculation uses 32-bit vector routines
SUPT: There are 16 solute atoms using the potential library Charmm (Parm 22)
MIXR: Lennard-Jones epsilon and sigma parameters combine with geometric and arithmetic mean rule, respectively
SVPT: Solvent: 3 point charges + LJ on oxygen (TIP3P, etc.) water
Parameter values: c6(LJ)= 595.0 kcal-A**6/mol c12(LJ)= 582000.0 kcal-A**12/mol hydrogen charge= 0.4170 electron
Source of parameters: TIP3P
SLVA: The solvent parameters for solute-solvent interactions are implied by the solute
SUVC: Solute-solvent interactions use the minimum image convention
SVVC: Solvent-solvent interactions use a 10.0000 A spherical cutoff
SUVC: Solute-solvent interactions are calculated using PBC-based distances from the center-of-mass of the whole solute
INCT: No inner-core modification will be done on the solvent-solvent potential
C@NA: Bitmap is handled with ARITHMETICAL operations
SVVC: Cutoff for near-neighbour table inclusion= 12.00 A
S T A R T I N G C O N F I G U R A T I O N I N F O R M A T I O N:
CNFG: Initial configuration: read from configuration file
CNFG: Configuration file pm.70.crd is formatted - unit number= 10
F R E E E N E R G Y I N F O R M A T I O N:
FREE PMLI: Perturbation method calculation with U=0.500 E1 + 0.500 * E0
Initial state: 0.000 E1 + 1.000 E0 final state: 1.000 * E1 + 0.000 E0
+++++ TICA PMNL: Input solute coordinates c0,c1 were modified to (1-0.8773) * c0 + 0.8773 * c1 and (1-0.8973) * c0 + 0.8973 * c1
to define a window for perturbation calculation
Similar modifications have been performed on the potential coefficients
Solute coordinates on file pm.70.crd have also been modified
S A M P L I N G I N F O R M A T I O N:
STEP: Solute is perturbed at every 30-th step
STEP: Solute shift size= 0.1000 A Solute rotation angle= 10.0000 degrees
STEP: Solvent shift size= 0.5500 A Solvent rotation angle= 30.0000 degrees
SAMP: Regular Metropolis Monte Carlo moves are performed inside a cube
TDIS: Rotations and torsion magnitudes are uniformly distributed
NMVP: Solvents with acceptance rate less than 2% will be listed with their distance to the nearest solute atom
MOVE: Selection strategy for molecules to be moved: random-uniform
STPS: Stepsizes will be scaled down when a molecule is found unmoved after 100 cycles
S Y S T E M I N F O R M A T I O N:
PBCN: Boundary conditions: face-centered cubic
Unit cell parameter= 19.57563 A
Radius of the cells inscribed sphere= 13.84206 A
Radius of the cells circumscribed sphere= 19.57563 A
The volume of the simulation cell= 15002.97070 A**3
Density= 1.001149 g/ml
TEMP: Temperature= 298.0000 Kelvin
NSLV: Number of solvents= 500 Number of atoms= 1516
SLTA: Solute: number of atoms= 16 consisting of 2 molecules(see mmc.html for the explanation of the items below)
number of free energy atoms= 16 free energy molecules= 2
SLTA: pf code lib label fcg x y z charge eps sigma molec grp mov res atom rslta ixgr grp
1 C 19 CHRM CT3 -0.744 -0.010 -0.197 -0.270 0.080 3.671 1 1 ETHL C1 1.600
2 H 23 CHRM HA -1.037 -1.012 -0.432 0.090 0.022 2.352 1 1 ETHL H1 1.200
3 H 23 CHRM HA -1.335 0.352 0.618 0.090 0.022 2.352 1 1 ETHL H1 1.200
4 H 23 CHRM HA -0.896 0.615 -1.052 0.090 0.022 2.352 1 1 ETHL H1 1.200
5 C 19 CHRM CT3 GM 0.744 0.011 0.197 0.327 0.080 3.671 1 1 ETHL C2 1.600
6 H 23 CHRM HA 0.896 -0.615 1.052 0.090 0.022 2.352 1 1 ETHL H2 1.200
7 H 23 CHRM HA 1.335 -0.352 -0.618 -0.428 0.022 2.352 1 1 ETHL H2 1.200
8 H 23 CHRM HA 1.037 1.012 0.432 0.011 0.022 2.352 1 1 ETHL H2 1.200
................................................................................................
9 C 19 CHRM CT3 -0.744 -0.010 -0.197 -0.270 0.080 3.671 2 2 ETHL C1 1.600
10 H 23 CHRM HA -1.037 -1.012 -0.432 0.090 0.022 2.352 2 2 ETHL H1 1.200
11 H 23 CHRM HA -1.335 0.352 0.618 0.090 0.022 2.352 2 2 ETHL H1 1.200
12 H 23 CHRM HA -0.896 0.615 -1.052 0.090 0.022 2.352 2 2 ETHL H1 1.200
13 C 1 CHRM C C=O GM 0.744 0.011 0.197 0.340 0.110 3.564 2 2 ETHL C2 1.600
14 H 23 CHRM HA 0.896 -0.615 1.052 0.090 0.022 2.352 2 2 ETHL H2 1.200
15 O 43 CHRM O C=O 1.335 -0.352 -0.618 -0.439 0.120 3.029 2 2 ETHL H2 1.400
16 H 23 CHRM HA 1.037 1.012 0.432 0.009 0.022 2.352 2 2 ETHL H2 1.200
Centers of mass and total masses for the solute copies:
Center of mass: 0.00001 0.00000 0.00000 Mass= 30.07012 a.m.u.
Center of mass: 0.44411 -0.11698 -0.20570 Mass= 45.06155 a.m.u.
Dipole moments and charges for the solute copies:
Dipole moment components: -0.3289 0.1083 0.4035 absolute value= 0.5317 A*electron Total charge= 0.0000 electron
Dipole moment components: -0.3364 0.1108 0.4127 absolute value= 0.5438 A*electron Total charge= 0.0000 electron
Solute groups (residues):
from to charge radius from to charge radius from to charge radius
1 ETHL 1 - 8 0.00000 2.15 2 ETHL 9 - 16 0.00000 2.15
Solute molecules:
from to charge nring radius from to charge nring radius from to charge nring radius
1 - 8 0.00000 0 2.15 9 - 16 0.00000 0 2.15
Number of C - H bonds= 11
Number of C - C bonds= 2
Number of O - C bonds= 1
Total number of bonds= 14
The number of H atoms in the solute= 11
The number of C atoms in the solute= 4
The number of O atoms in the solute= 1
SLVA: Description of the solvent interacting with each other (solute-solvent interactions may use different values)
SLVA: atno x y z charge epsilon sigma
1 O 8 C 0.000000 0.000000 0.000000 -0.834000 0.15207 3.15066 HOH O
2 H 1 0.585882 0.000000 0.756950 0.417000 0.00000 0.00000 HOH H1
3 H 1 0.585882 0.000000 -0.756950 0.417000 0.00000 0.00000 HOH H2
Center of mass: 0.06556 0.00000 0.00000 Mass= 18.01534 a.m.u.
Dipole moment components: 0.4886 0.0000 0.0000 absolute value= 0.4886 A*electron Total charge= 0.0000 electron
Maximum radius of the solute= 1.814 A for atom 11
Starting configuration:
Total Solute-solvent Solvent-solvent Solute-solute Intramolecular Field
Energy: -.49207344E+04 -.87493850E+01 -.48889395E+04 0.00000000E+00 -.23045687E+02 0.00000000E+00 kcal/mol
Nonbonded inter Nonbonded intra 1-4 Torsion
Solute energy terms: 0.00000000E+00 0.00000000E+00 -.23045686E+02 0.00000000E+00 kcal/mol
Virial sums (total, solute-solvent, solvent-solvent): 0.10032842E+04 -.19689406E+01 0.10052531E+04
Solute-solvent energy terms: 0.72963E+01 (1/r**12) -0.13171E+02 (1/r**6) -0.28746E+01 (1/r) Solvent energy/molec= -9.778 kcal/mol
Full self test passed (is= 501 Nmc= 0) Edev= 0.995E-13
Full self test passed (is= 1 Nmc= 0) Edev= 0.995E-13
Solute coordination number accumulation is turned off
N= 100000 E=-.4920338E+04 <E>= -4916.12 Emn= -4955.8 ( 36K) Emx= -4855.8 ( 65K) Us= -14.17 a=0.25 m= 233 MOV R
E0,E1= -0.151292E+02 -0.153699E+02 <E0>,<E1>=-0.1406766E+02-0.1426830E+02 <Us(12,6,1)>= 6.7513 -12.3569 -8.5624
N= 200000 E=-.4953595E+04 <E>= -4931.74 Emn= -4989.9 ( 188K) Emx= -4855.8 ( 65K) Us= -13.31 a=0.25 m= 369 MOV R
E0,E1= -0.103436E+02 -0.105123E+02 <E0>,<E1>=-0.1321181E+02-0.1340450E+02 <Us(12,6,1)>= 7.3932 -12.5814 -8.1199
N= 300000 E=-.4923543E+04 <E>= -4934.73 Emn= -4992.0 ( 248K) Emx= -4855.8 ( 65K) Us= -12.52 a=0.83 m= 0 MOV A
E0,E1= -0.112118E+02 -0.113741E+02 <E0>,<E1>=-0.1242853E+02-0.1260777E+02 <Us(12,6,1)>= 7.2273 -12.1978 -7.5476
N= 400000 E=-.4990305E+04 <E>= -4936.44 Emn= -5012.2 ( 397K) Emx= -4855.8 ( 65K) Us= -12.37 a=0.25 m= 79 MOV R
E0,E1= -0.818936E+01 -0.831138E+01 <E0>,<E1>=-0.1228190E+02-0.1245620E+02 <Us(12,6,1)>= 7.1000 -12.2323 -7.2368
N= 500000 E=-.4978238E+04 <E>= -4942.48 Emn= -5012.2 ( 397K) Emx= -4855.8 ( 65K) Us= -12.06 a=0.25 m= 464 MOV R
E0,E1= -0.113859E+02 -0.115367E+02 <E0>,<E1>=-0.1197703E+02-0.1214024E+02 <Us(12,6,1)>= 6.9047 -12.3428 -6.6205
N= 600000 E=-.4881363E+04 <E>= -4946.49 Emn= -5016.5 ( 541K) Emx= -4855.8 ( 65K) Us= -12.02 a=0.85 m= 0 MOV A
E0,E1= -0.108173E+02 -0.109373E+02 <E0>,<E1>=-0.1194284E+02-0.1210330E+02 <Us(12,6,1)>= 6.8326 -12.4100 -6.4456
N= 700000 E=-.4924384E+04 <E>= -4944.49 Emn= -5016.5 ( 541K) Emx= -4855.8 ( 65K) Us= -12.07 a=0.25 m= 455 MOV R
E0,E1= -0.101858E+02 -0.102777E+02 <E0>,<E1>=-0.1199409E+02-0.1215301E+02 <Us(12,6,1)>= 6.5840 -12.2619 -6.3957
N= 800000 E=-.4942207E+04 <E>= -4943.48 Emn= -5016.5 ( 541K) Emx= -4855.8 ( 65K) Us= -12.06 a=0.25 m= 409 MOV R
E0,E1= -0.146008E+02 -0.148091E+02 <E0>,<E1>=-0.1198116E+02-0.1213736E+02 <Us(12,6,1)>= 6.4137 -12.1557 -6.3173
N= 900000 E=-.4974592E+04 <E>= -4944.15 Emn= -5016.5 ( 541K) Emx= -4855.8 ( 65K) Us= -12.21 a=0.85 m= 0 MOV R
E0,E1= -0.149558E+02 -0.151687E+02 <E0>,<E1>=-0.1213506E+02-0.1229383E+02 <Us(12,6,1)>= 6.4491 -12.1849 -6.4786
N=1000000 E=-.4966165E+04 <E>= -4945.01 Emn= -5016.5 ( 541K) Emx= -4855.8 ( 65K) Us= -12.14 a=0.25 m= 241 MOV R
E0,E1= -0.127567E+02 -0.129257E+02 <E0>,<E1>=-0.1205842E+02-0.1221576E+02 <Us(12,6,1)>= 6.4120 -12.1201 -6.4290
ENERGY RESULTS:
Total energy average= -4945.00842 kcal/mol
Total energy square average = 24453749.22853
Standard deviation = 25.31612 Range= 160.636 kcal/mol
Constant volume excess heat capacity= 7.25 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.64366E+01 kcal/mol
Solute-solvent energy= -12.1371 SD= 1.9787 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -12.0909 SD= 2.03 kcal/mol Correlation coefficient= 0.97948
Solute solvent energy with inscribed sphere cutoff reweighted average= -12.3764 kcal/mol
Solute-solvent energy contributions: 0.64120E+01 (1/r**12) -0.12120E+02 (1/r**6) -0.64290E+01 (1/r) kcal/mol
Pressure= 0.176312E+03 atm Virial sum= 0.774242E+03 kcal/mol/A Solute virial sum= 0.110391E-14 kcal/mol/A
Virial sum components= 0.233939E+03 0.227153E+03 0.313149E+03
Solute virial sum components: 0.329324E-15 0.340075E-15 0.434509E-15
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.88730
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.88730)-A'( 0.89730)=+kT*ln <E( 0.87730)-E( 0.88730)>=-.782715E-01 kcal/mol
A'( 0.89730)-A'( 0.88730)=-kT*ln <E( 0.89730)-E( 0.88730)>=-.790808E-01 kcal/mol
A'( 0.89730)-A'( 0.87730)=A'( 0.88730)-A'( 0.87730)+A'( 0.89730)-A'( 0.88730)=-0.15735E+00
<E(cplpar=0.877)> (in the cplpar=0.877 ensemble)= -11.995682 kcal/mol (for consistency check)
<E(cplpar=0.897)> (in the cplpar=0.897 ensemble)= -12.281241 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.32262 (at Nmc= 54899) -0.00185 (at Nmc= 709679) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.954027E+00 0.104962E+01
The energy difference at the initial configuration= -0.100809 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 11511
The solute has been perturbed 33333 times moved 28430 times
Maximum solvent acceptance rate= 0.810 at stepsize 0.01 max/2 at 0.16 max/3 at 0.25 max/5 at 0.32
Maximum of Pacc*|r| at |r|= 0.191 Maximum of Pacc*|r|**2 at |r|= 0.314
Testing for solvents not moved in 34 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Solvent 305 c= -1.4 -1.2 15.6 Eb= -19.877 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 36 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 34 successive trys
Largest number of successive rejections= 36 (for solvent 305)
The smallest, largest and mean solvent acceptance rates= 0.16684 0.38070 0.25486
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 1.4 A
The average translational and rotational displacements per solvent step= 0.231519 A ; 6.88971 degrees
The total displacement of the solvent system= 43.398331 A
The average solvent displacement square= 3.759312 A**2
The average total solvent displacement= 1.759874 A SD= 0.813729 A
The minimum and maximum total solvent displacements= 0.227049 4.521172 A
Average translational correlation between successive solvent moves= -0.17378
The acceptance-rate * average displacement**2= 0.014729 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.100273 A
Number of crossing to neighboring cells in the current run:
0 14089 14379 14330 14785 13699 13458 14537 14423 13524
14575 14290 14194 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.73031 0.99993 ( -41.84 57.29 deg)
Average solvent orientational correlation between start and end= 0.62707 +/- 0.33198 ( 35.93 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.3868E+02 0.8641E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1543E+02 0.1527E+02 0.1524E+02
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.5293E+06 0.2466E+07 kcal/mol
The oldest position is 17601 configurations old for solvent 305 probability of getting stuck= 0.125E-01
Energy 2*sd= 9.6884 block size= 100000 nup= 5 ndown= 5 nrun= 6 Uncorrelated
Energy 2*sd= 12.6920 block size= 200000 nup= 2 ndown= 3 nrun= 4 ???
Vir. sum 2*sd= 85.5154 block size= 100000 nup= 5 ndown= 5 nrun= 6 Uncorrelated
Vir. sum 2*sd= 81.2413 block size= 200000 nup= 2 ndown= 3 nrun= 3 ???
e(E-E0) 2*sd= 0.0123 block size= 100000 nup= 5 ndown= 5 nrun= 4 Uncorrelated
e(E-E0) 2*sd= 0.0161 block size= 200000 nup= 2 ndown= 3 nrun= 3 ???
Average from 1 to 1000000 : <U>= -0.4945008E+04 <Uslt>= -0.1213709E+02
Average from 1 to 1000000 : <Uslt(12,6,1)>= 0.6412001E+01 -0.1212006E+02 -0.6429032E+01
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
Energy block averages: * Heat capacity: o
+* o +
+ +
+ +
+ +
-0.4920E+04+ o + 0.7633E+01
+ +
+ +
+ +
+ +
-0.4925E+04+ o o + 0.7195E+01
+ o o +
+ +
+ +
+ +
-0.4931E+04+ + 0.6758E+01
+ +
+ * +
+ +
+ o +
-0.4936E+04+ + 0.6320E+01
+ * +
+ +
+ o +
+ +
-0.4941E+04+ * + 0.5883E+01
+ * +
+ +
+ o +
+ +
-0.4946E+04+ + 0.5446E+01
+ +
+ * +
+ +
+ * +
-0.4952E+04+ + 0.5008E+01
+ +
+ * +
+ +
+ +
-0.4957E+04+ + 0.4571E+01
+ +
+ +
+ +
+ +
-0.4962E+04+ + 0.4134E+01
+ +
+ +
+ +
+ +
-0.4967E+04+o * * + 0.3696E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.191E+06 0.282E+06 0.373E+06 0.464E+06 0.555E+06 0.645E+06 0.736E+06 0.827E+06 0.918E+06 0.101E+07
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
exp(-(e1-e0)/kT) block avg: * exp(-(e1-e0)/kT) running avg: o
+ * +
+ +
+ +
+ +
-0.6281E+01+ + -0.6281E+01
+ +
+ +
+ +
+ +
-0.6702E+01+ + -0.6702E+01
+ +
+ * +
+ +
+ +
-0.7123E+01+ + -0.7123E+01
+ +
+ * +
+ * +
+ +
-0.7545E+01+ * + -0.7545E+01
+ * +
+ +
+ +
+ o o +
-0.7966E+01+ o o + -0.7966E+01
+ * o +
+ +
+ o +
+ +
-0.8387E+01+ + -0.8387E+01
+ +
+ +
+ +
+ o +
-0.8808E+01+ + -0.8808E+01
+ +
+ o * +
+ +
+ +
-0.9230E+01+ + -0.9230E+01
+ * +
+ +
+ +
+ +
-0.9651E+01+ o + -0.9651E+01
+ +
+ +
+ +
+ +
-0.1007E+02+@ + -0.1007E+02
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.191E+06 0.282E+06 0.373E+06 0.464E+06 0.555E+06 0.645E+06 0.736E+06 0.827E+06 0.918E+06 0.101E+07
Checkpoint file is saved on file pm.70.ckp at Nmc= 1000000
+++++ Run number is incremented to 71
Current coordinates are saved on file pm.71.crd
Date: Tue Jul 20 03:26:35 2010
Unix hostname: atlas.physbio.mssm.edu
Unix directory: /hosts/atlas/homes/mezei/.www/mmc/examples
CPU time: 0 days, 3 hours, 15 minutes, 32 seconds (system time= 7.18 seconds)
MMC> Input line 55 : RMCK
+++++ Checkpoint file for run number 70 was removed
MMC> Input line 56 : !Production run
MMC> Input line 57 : RUNS 5000000 100000 1000000 1000000 100000
Maximum difference between solute coordinates on file pm.71.crd and the input file = 0.00000 A
R U N I N F O R M A T I O N:
TITL: Perturbation method test ethane - acetaldehyde
TITL: 3-point Gaussian quadrature (probably inadequate)
FILE: Run number=71
Estimated memory use: over 58.0 Mb
Checkpoint file=pm.71.ckp - unit number= 11
Estimated size: over 24.7 Mb
Canonical ensemble
RUNS: Number of Monte Carlo steps to run= 5000000
Result summary printed at every 100000 steps
Checkpoint file saved at every 2500000 steps
Control function block size= 100000 steps
Full results printed and bulk distributions saved at every 1000000 steps
SEED: Random number seed=12826.*2^48 + 59787.*2^32 + 10152.*2^16 + 52209. Scrambler seed= 22730
DSTC: Bulk solute and solvent distribution functions are not calculated at all
SLFT: The program will stop after a failed startup self test
SLFT: The program will make an attempt to fix after a failed compulsory self test
Energy Virial Torsion angle COM Rot matrix solute pos D12 D13
SLFT: Self test tolerances: 0.1E-03 0.1E-02 0.100 0.1E-02 0.1E-03 0.1E-02 0.2E+00 0.3E+00
P O T E N T I A L F U N C T I O N I N F O R M A T I O N:
HRDW: Energy calculation uses 32-bit vector routines
SUPT: There are 16 solute atoms using the potential library Charmm (Parm 22)
MIXR: Lennard-Jones epsilon and sigma parameters combine with geometric and arithmetic mean rule, respectively
SVPT: Solvent: 3 point charges + LJ on oxygen (TIP3P, etc.) water
Parameter values: c6(LJ)= 595.0 kcal-A**6/mol c12(LJ)= 582000.0 kcal-A**12/mol hydrogen charge= 0.4170 electron
Source of parameters: TIP3P
SLVA: The solvent parameters for solute-solvent interactions are implied by the solute
SUVC: Solute-solvent interactions use the minimum image convention
SVVC: Solvent-solvent interactions use a 10.0000 A spherical cutoff
SUVC: Solute-solvent interactions are calculated using PBC-based distances from the center-of-mass of the whole solute
INCT: No inner-core modification will be done on the solvent-solvent potential
C@NA: Bitmap is handled with ARITHMETICAL operations
SVVC: Cutoff for near-neighbour table inclusion= 12.00 A
S T A R T I N G C O N F I G U R A T I O N I N F O R M A T I O N:
CNFG: Initial configuration: read from configuration file
CNFG: Configuration file pm.71.crd is formatted - unit number= 10
F R E E E N E R G Y I N F O R M A T I O N:
FREE PMLI: Perturbation method calculation with U=0.500 E1 + 0.500 * E0
Initial state: 0.000 E1 + 1.000 E0 final state: 1.000 * E1 + 0.000 E0
+++++ TICA PMNL: Input solute coordinates c0,c1 were modified to (1-0.8773) * c0 + 0.8773 * c1 and (1-0.8973) * c0 + 0.8973 * c1
to define a window for perturbation calculation
Similar modifications have been performed on the potential coefficients
Solute coordinates on file pm.71.crd have also been modified
S A M P L I N G I N F O R M A T I O N:
STEP: Solute is perturbed at every 30-th step
STEP: Solute shift size= 0.1000 A Solute rotation angle= 10.0000 degrees
STEP: Solvent shift size= 0.5500 A Solvent rotation angle= 30.0000 degrees
SAMP: Regular Metropolis Monte Carlo moves are performed inside a cube
TDIS: Rotations and torsion magnitudes are uniformly distributed
NMVP: Solvents with acceptance rate less than 2% will be listed with their distance to the nearest solute atom
MOVE: Selection strategy for molecules to be moved: random-uniform
STPS: Stepsizes will be scaled down when a molecule is found unmoved after 100 cycles
S Y S T E M I N F O R M A T I O N:
PBCN: Boundary conditions: face-centered cubic
Unit cell parameter= 19.57563 A
Radius of the cells inscribed sphere= 13.84206 A
Radius of the cells circumscribed sphere= 19.57563 A
The volume of the simulation cell= 15002.97070 A**3
Density= 1.001149 g/ml
TEMP: Temperature= 298.0000 Kelvin
NSLV: Number of solvents= 500 Number of atoms= 1516
SLTA: Solute: number of atoms= 16 consisting of 2 molecules(see mmc.html for the explanation of the items below)
number of free energy atoms= 16 free energy molecules= 2
Solute molecules:
from to charge nring radius from to charge nring radius from to charge nring radius
1 - 8 0.00000 0 2.15 9 - 16 0.00000 0 2.15
Number of C - H bonds= 11
Number of C - C bonds= 2
Number of O - C bonds= 1
Total number of bonds= 14
The number of H atoms in the solute= 11
The number of C atoms in the solute= 4
The number of O atoms in the solute= 1
Starting configuration:
Total Solute-solvent Solvent-solvent Solute-solute Intramolecular Field
Energy: -.49672460E+04 -.12841209E+02 -.49313589E+04 0.00000000E+00 -.23045685E+02 0.00000000E+00 kcal/mol
Nonbonded inter Nonbonded intra 1-4 Torsion
Solute energy terms: 0.00000000E+00 0.00000000E+00 -.23045685E+02 0.00000000E+00 kcal/mol
Virial sums (total, solute-solvent, solvent-solvent): 0.12308632E+04 0.31385208E+02 0.11994779E+04
Solute-solvent energy terms: 0.42599E+01 (1/r**12) -0.10380E+02 (1/r**6) -0.67210E+01 (1/r) Solvent energy/molec= -9.863 kcal/mol
Full self test passed (is= 501 Nmc= 0) Edev= 0.355E-12
Full self test passed (is= 1 Nmc= 0) Edev= 0.355E-12
Solute coordination number accumulation is turned off
N= 100000 E=-.4924368E+04 <E>= -4973.03 Emn= -5019.2 ( 55K) Emx= -4922.0 ( 10K) Us= -10.80 a=0.26 m= 89 MOV R
E0,E1= -0.118833E+02 -0.120302E+02 <E0>,<E1>=-0.1073686E+02-0.1086763E+02 <Us(12,6,1)>= 6.9504 -12.6238 -5.1289
N= 200000 E=-.4978114E+04 <E>= -4958.44 Emn= -5019.2 ( 55K) Emx= -4903.8 ( 123K) Us= -11.61 a=0.26 m= 168 MOV A
E0,E1= -0.135655E+02 -0.137417E+02 <E0>,<E1>=-0.1153833E+02-0.1167997E+02 <Us(12,6,1)>= 7.1031 -12.8872 -5.8250
N= 300000 E=-.4967646E+04 <E>= -4957.31 Emn= -5019.2 ( 55K) Emx= -4903.8 ( 123K) Us= -12.67 a=0.84 m= 0 MOV A
E0,E1= -0.136567E+02 -0.138311E+02 <E0>,<E1>=-0.1258309E+02-0.1274702E+02 <Us(12,6,1)>= 7.5659 -13.2837 -6.9472
N= 400000 E=-.4970608E+04 <E>= -4955.99 Emn= -5019.2 ( 55K) Emx= -4903.8 ( 123K) Us= -13.20 a=0.25 m= 271 MOV A
E0,E1= -0.153040E+02 -0.155632E+02 <E0>,<E1>=-0.1311089E+02-0.1328902E+02 <Us(12,6,1)>= 8.2360 -13.6746 -7.7613
N= 500000 E=-.4994028E+04 <E>= -4962.04 Emn= -5033.5 ( 494K) Emx= -4903.8 ( 123K) Us= -13.21 a=0.25 m= 4 MOV A
E0,E1= -0.118417E+02 -0.120150E+02 <E0>,<E1>=-0.1312148E+02-0.1330387E+02 <Us(12,6,1)>= 8.8923 -14.0903 -8.0147
N= 600000 E=-.4987629E+04 <E>= -4966.60 Emn= -5037.5 ( 536K) Emx= -4903.8 ( 123K) Us= -12.85 a=0.82 m= 0 MOV A
E0,E1= -0.120169E+02 -0.121814E+02 <E0>,<E1>=-0.1276244E+02-0.1294002E+02 <Us(12,6,1)>= 9.0742 -14.2381 -7.6874
N= 700000 E=-.4960031E+04 <E>= -4968.75 Emn= -5037.5 ( 536K) Emx= -4900.4 ( 676K) Us= -12.77 a=0.25 m= 198 MOV R
E0,E1= -0.987538E+01 -0.995385E+01 <E0>,<E1>=-0.1268220E+02-0.1285788E+02 <Us(12,6,1)>= 9.2687 -14.4130 -7.6258
N= 800000 E=-.4936093E+04 <E>= -4967.68 Emn= -5037.5 ( 536K) Emx= -4900.4 ( 676K) Us= -12.64 a=0.25 m= 417 MOV R
E0,E1= -0.864315E+01 -0.874378E+01 <E0>,<E1>=-0.1255638E+02-0.1272955E+02 <Us(12,6,1)>= 9.4930 -14.6073 -7.5287
N= 900000 E=-.4947109E+04 <E>= -4964.36 Emn= -5037.5 ( 536K) Emx= -4898.0 ( 832K) Us= -12.64 a=0.82 m= 0 MOV A
E0,E1= -0.124993E+02 -0.126516E+02 <E0>,<E1>=-0.1255818E+02-0.1273110E+02 <Us(12,6,1)>= 9.5929 -14.7328 -7.5047
N=1000000 E=-.4933783E+04 <E>= -4963.28 Emn= -5037.5 ( 536K) Emx= -4887.6 ( 934K) Us= -12.63 a=0.25 m= 97 MOV R
E0,E1= -0.129500E+02 -0.131182E+02 <E0>,<E1>=-0.1254620E+02-0.1271649E+02 <Us(12,6,1)>= 9.4371 -14.6842 -7.3842
ENERGY RESULTS:
Total energy average= -4963.28109 kcal/mol
Total energy square average = 24634798.20142
Standard deviation = 25.27969 Range= 149.834 kcal/mol
Constant volume excess heat capacity= 7.23 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.56116E+01 kcal/mol
Solute-solvent energy= -12.6313 SD= 2.1453 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -12.9192 SD= 2.15 kcal/mol Correlation coefficient= 0.99728
Solute solvent energy with inscribed sphere cutoff reweighted average= -12.9305 kcal/mol
Solute-solvent energy contributions: 0.94371E+01 (1/r**12) -0.14684E+02 (1/r**6) -0.73842E+01 (1/r) kcal/mol
Pressure= 0.370080E+02 atm Virial sum= 0.865675E+03 kcal/mol/A Solute virial sum= 0.255484E-16 kcal/mol/A
Virial sum components= 0.287866E+03 0.239512E+03 0.338297E+03
Solute virial sum components: 0.525790E-16 -0.358358E-15 0.331327E-15
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.88730
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.88730)-A'( 0.89730)=+kT*ln <E( 0.87730)-E( 0.88730)>=-.847375E-01 kcal/mol
A'( 0.89730)-A'( 0.88730)=-kT*ln <E( 0.89730)-E( 0.88730)>=-.855617E-01 kcal/mol
A'( 0.89730)-A'( 0.87730)=A'( 0.88730)-A'( 0.87730)+A'( 0.89730)-A'( 0.88730)=-0.17030E+00
<E(cplpar=0.877)> (in the cplpar=0.877 ensemble)= -12.476964 kcal/mol (for consistency check)
<E(cplpar=0.897)> (in the cplpar=0.897 ensemble)= -12.787931 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.29498 (at Nmc= 401135) 0.01303 (at Nmc= 803656) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.999602E+00 0.100179E+01
The energy difference at the initial configuration= -0.169004 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 11518
The solute has been perturbed 33333 times moved 27356 times
Maximum solvent acceptance rate= 0.687 at stepsize 0.02 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.191 Maximum of Pacc*|r|**2 at |r|= 0.343
Testing for solvents not moved in 34 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Solvent 425 c= -11.0 -1.6 -2.9 Eb= -20.678 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 38 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 34 successive trys
Largest number of successive rejections= 38 (for solvent 425)
The smallest, largest and mean solvent acceptance rates= 0.17320 0.41692 0.25371
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 0.7 A
The average translational and rotational displacements per solvent step= 0.231358 A ; 6.87482 degrees
The total displacement of the solvent system= 41.209980 A
The average solvent displacement square= 3.389745 A**2
The average total solvent displacement= 1.657599 A SD= 0.801318 A
The minimum and maximum total solvent displacements= 0.251095 6.005455 A
Average translational correlation between successive solvent moves= -0.17334
The acceptance-rate * average displacement**2= 0.014592 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.099857 A
Number of crossing to neighboring cells in the current run:
0 15435 15746 15497 15822 14820 14335 15542 15423 14243
15407 15297 15060 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.75116 0.99803 ( -43.04 57.18 deg)
Average solvent orientational correlation between start and end= 0.63585 +/- 0.36186 ( 36.43 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.6069E+02 0.8564E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.1536E+02 0.1549E+02 0.1535E+02
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.8306E+06 0.2444E+07 kcal/mol
The oldest position is 23395 configurations old for solvent 425 probability of getting stuck= 0.533E-03
N=1100000 E=-.4973850E+04 <E>= -4964.49 Emn= -5037.5 ( 536K) Emx= -4887.6 ( 934K) Us= -12.57 a=0.25 m= 234 MOV R
E0,E1= -0.113373E+02 -0.114611E+02 <E0>,<E1>=-0.1248569E+02-0.1265400E+02 <Us(12,6,1)>= 9.5069 -14.7870 -7.2897
N=1200000 E=-.4973719E+04 <E>= -4964.00 Emn= -5037.5 ( 536K) Emx= -4887.6 ( 934K) Us= -12.59 a=0.82 m= 0 MOV R
E0,E1= -0.128525E+02 -0.130276E+02 <E0>,<E1>=-0.1250284E+02-0.1267137E+02 <Us(12,6,1)>= 9.4551 -14.7900 -7.2523
N=1300000 E=-.4989537E+04 <E>= -4964.19 Emn= -5037.5 ( 536K) Emx= -4887.6 ( 934K) Us= -12.46 a=0.25 m= 365 MOV A
E0,E1= -0.122370E+02 -0.124256E+02 <E0>,<E1>=-0.1237693E+02-0.1254310E+02 <Us(12,6,1)>= 9.4700 -14.8098 -7.1202
N=1400000 E=-.4942346E+04 <E>= -4962.58 Emn= -5037.5 ( 536K) Emx= -4868.0 (1342K) Us= -12.45 a=0.25 m= 83 MOV R
E0,E1= -0.131999E+02 -0.133755E+02 <E0>,<E1>=-0.1236228E+02-0.1252934E+02 <Us(12,6,1)>= 9.5560 -14.8422 -7.1596
N=1500000 E=-.4980572E+04 <E>= -4961.53 Emn= -5037.5 ( 536K) Emx= -4868.0 (1342K) Us= -12.40 a=0.82 m= 0 MOV A
E0,E1= -0.131359E+02 -0.133176E+02 <E0>,<E1>=-0.1231770E+02-0.1248393E+02 <Us(12,6,1)>= 9.5343 -14.8355 -7.0997
N=1600000 E=-.4978449E+04 <E>= -4961.65 Emn= -5037.5 ( 536K) Emx= -4868.0 (1342K) Us= -12.39 a=0.25 m= 90 MOV R
E0,E1= -0.140849E+02 -0.142786E+02 <E0>,<E1>=-0.1230880E+02-0.1247456E+02 <Us(12,6,1)>= 9.5223 -14.8321 -7.0819
N=1700000 E=-.4919170E+04 <E>= -4960.18 Emn= -5037.5 ( 536K) Emx= -4868.0 (1342K) Us= -12.39 a=0.25 m= 208 MOV A
E0,E1= -0.163736E+02 -0.166212E+02 <E0>,<E1>=-0.1231156E+02-0.1247787E+02 <Us(12,6,1)>= 9.5530 -14.8279 -7.1198
N=1800000 E=-.4975462E+04 <E>= -4959.70 Emn= -5037.5 ( 536K) Emx= -4868.0 (1342K) Us= -12.46 a=0.82 m= 0 MOV R
E0,E1= -0.160001E+02 -0.162391E+02 <E0>,<E1>=-0.1237192E+02-0.1253982E+02 <Us(12,6,1)>= 9.5368 -14.7907 -7.2020
N=1900000 E=-.4933366E+04 <E>= -4959.50 Emn= -5037.5 ( 536K) Emx= -4868.0 (1342K) Us= -12.52 a=0.25 m= 150 MOV R
E0,E1= -0.138164E+02 -0.140337E+02 <E0>,<E1>=-0.1243196E+02-0.1260129E+02 <Us(12,6,1)>= 9.5227 -14.7538 -7.2855
N=2000000 E=-.4939012E+04 <E>= -4960.41 Emn= -5053.6 (1983K) Emx= -4868.0 (1342K) Us= -12.56 a=0.25 m= 196 MOV R
E0,E1= -0.144480E+02 -0.146834E+02 <E0>,<E1>=-0.1247806E+02-0.1264921E+02 <Us(12,6,1)>= 9.5341 -14.7354 -7.3624
ENERGY RESULTS:
Total energy average= -4960.41396 kcal/mol
Total energy square average = 24606369.61485
Standard deviation = 25.74800 Range= 185.607 kcal/mol
Constant volume excess heat capacity= 7.50 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66953E+01 kcal/mol
Solute-solvent energy= -12.5636 SD= 1.9408 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -12.7815 SD= 1.96 kcal/mol Correlation coefficient= 0.99578
Solute solvent energy with inscribed sphere cutoff reweighted average= -12.8477 kcal/mol
Solute-solvent energy contributions: 0.95341E+01 (1/r**12) -0.14735E+02 (1/r**6) -0.73624E+01 (1/r) kcal/mol
Pressure= 0.621948E+02 atm Virial sum= 0.849143E+03 kcal/mol/A Solute virial sum= -0.539403E-16 kcal/mol/A
Virial sum components= 0.270727E+03 0.236816E+03 0.341600E+03
Solute virial sum components: -0.468719E-17 -0.595597E-16 0.103066E-16
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.88730
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.88730)-A'( 0.89730)=+kT*ln <E( 0.87730)-E( 0.88730)>=-.852168E-01 kcal/mol
A'( 0.89730)-A'( 0.88730)=-kT*ln <E( 0.89730)-E( 0.88730)>=-.859323E-01 kcal/mol
A'( 0.89730)-A'( 0.87730)=A'( 0.88730)-A'( 0.87730)+A'( 0.89730)-A'( 0.88730)=-0.17115E+00
<E(cplpar=0.877)> (in the cplpar=0.877 ensemble)= -6.176954 kcal/mol (for consistency check)
<E(cplpar=0.897)> (in the cplpar=0.897 ensemble)= -6.318471 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.29498 (at Nmc= 401135) 0.01303 (at Nmc= 803656) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.998793E+00 0.100242E+01
The energy difference at the initial configuration= -0.169004 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 23165
The solute has been perturbed 66666 times moved 54542 times
Maximum solvent acceptance rate= 0.695 at stepsize 0.02 max/2 at 0.20 max/3 at 0.27 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.191 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 34 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Solvent 487 c= -9.7 -3.1 0.7 Eb= -21.217 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 37 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 34 successive trys
Largest number of successive rejections= 37 (for solvent 487)
The smallest, largest and mean solvent acceptance rates= 0.19298 0.32841 0.25324
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 1.5 A
The average translational and rotational displacements per solvent step= 0.115273 A ; 3.43352 degrees
The total displacement of the solvent system= 54.758007 A
The average solvent displacement square= 5.984909 A**2
The average total solvent displacement= 2.228905 A SD= 1.008410 A
The minimum and maximum total solvent displacements= 0.289050 7.239350 A
Average translational correlation between successive solvent moves= -0.17481
The acceptance-rate * average displacement**2= 0.003615 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.049616 A
Number of crossing to neighboring cells in the current run:
0 16513 16842 16495 16689 15598 15330 16834 16561 15246
16222 16659 16538 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99503 0.99991 ( -57.01 57.29 deg)
Average solvent orientational correlation between start and end= 0.50839 +/- 0.42755 ( 29.13 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.3072E+02 0.4267E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.7698E+01 0.7692E+01 0.7591E+01
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.4204E+06 0.1218E+07 kcal/mol
The oldest position is 24418 configurations old for solvent 487 probability of getting stuck= 0.306E-03
N=2100000 E=-.4935176E+04 <E>= -4961.59 Emn= -5061.1 (2043K) Emx= -4868.0 (1342K) Us= -12.63 a=0.82 m= 0 MOV A
E0,E1= -0.137764E+02 -0.140090E+02 <E0>,<E1>=-0.1254480E+02-0.1271866E+02 <Us(12,6,1)>= 9.6269 -14.7911 -7.4675
N=2200000 E=-.4950431E+04 <E>= -4961.06 Emn= -5061.1 (2043K) Emx= -4868.0 (1342K) Us= -12.75 a=0.25 m= 31 MOV R
E0,E1= -0.141545E+02 -0.143469E+02 <E0>,<E1>=-0.1265933E+02-0.1283547E+02 <Us(12,6,1)>= 9.5875 -14.7897 -7.5453
N=2300000 E=-.4979073E+04 <E>= -4961.48 Emn= -5061.1 (2043K) Emx= -4868.0 (1342K) Us= -12.76 a=0.25 m= 248 MOV R
E0,E1= -0.129375E+02 -0.131361E+02 <E0>,<E1>=-0.1266730E+02-0.1284350E+02 <Us(12,6,1)>= 9.5445 -14.7856 -7.5143
N=2400000 E=-.5009460E+04 <E>= -4962.01 Emn= -5061.1 (2043K) Emx= -4868.0 (1342K) Us= -12.75 a=0.82 m= 0 MOV R
E0,E1= -0.109584E+02 -0.111304E+02 <E0>,<E1>=-0.1266242E+02-0.1283869E+02 <Us(12,6,1)>= 9.6038 -14.8380 -7.5163
N=2500000 E=-.5043911E+04 <E>= -4963.63 Emn= -5076.7 (2481K) Emx= -4868.0 (1342K) Us= -12.73 a=0.25 m= 372 MOV R
E0,E1= -0.148375E+02 -0.150325E+02 <E0>,<E1>=-0.1264016E+02-0.1281579E+02 <Us(12,6,1)>= 9.5768 -14.8045 -7.5003
........................................ Programmed self test at Nmc= 2500000 .......................................
Full self test passed (is= 373 Nmc= 2500000) Edev= 0.314E-02
Full self test passed (is= 1 Nmc= 2500000) Edev= 0.314E-02
........................................................................................................................
N=2600000 E=-.5008175E+04 <E>= -4964.86 Emn= -5076.7 (2481K) Emx= -4868.0 (1342K) Us= -12.78 a=0.25 m= 106 MOV R
E0,E1= -0.117046E+02 -0.118640E+02 <E0>,<E1>=-0.1268810E+02-0.1286461E+02 <Us(12,6,1)>= 9.5942 -14.8075 -7.5631
N=2700000 E=-.5034851E+04 <E>= -4966.69 Emn= -5076.7 (2481K) Emx= -4868.0 (1342K) Us= -12.79 a=0.82 m= 0 MOV A
E0,E1= -0.153442E+02 -0.155554E+02 <E0>,<E1>=-0.1270077E+02-0.1287751E+02 <Us(12,6,1)>= 9.5877 -14.7996 -7.5773
N=2800000 E=-.5020758E+04 <E>= -4968.08 Emn= -5076.7 (2481K) Emx= -4868.0 (1342K) Us= -12.82 a=0.25 m= 409 MOV A
E0,E1= -0.123838E+02 -0.125132E+02 <E0>,<E1>=-0.1273241E+02-0.1290914E+02 <Us(12,6,1)>= 9.5279 -14.7865 -7.5622
N=2900000 E=-.5016766E+04 <E>= -4969.24 Emn= -5076.7 (2481K) Emx= -4868.0 (1342K) Us= -12.84 a=0.25 m= 93 MOV R
E0,E1= -0.143122E+02 -0.145031E+02 <E0>,<E1>=-0.1274814E+02-0.1292455E+02 <Us(12,6,1)>= 9.4761 -14.7817 -7.5307
N=3000000 E=-.4993652E+04 <E>= -4969.84 Emn= -5076.7 (2481K) Emx= -4868.0 (1342K) Us= -12.88 a=0.82 m= 0 MOV A
E0,E1= -0.156496E+02 -0.158620E+02 <E0>,<E1>=-0.1279138E+02-0.1296857E+02 <Us(12,6,1)>= 9.4768 -14.7831 -7.5737
ENERGY RESULTS:
Total energy average= -4969.83516 kcal/mol
Total energy square average = 24700150.04480
Standard deviation = 29.80807 Range= 208.752 kcal/mol
Constant volume excess heat capacity= 10.05 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66953E+01 kcal/mol
Solute-solvent energy= -12.8800 SD= 1.9234 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -13.0561 SD= 1.92 kcal/mol Correlation coefficient= 0.99505
Solute solvent energy with inscribed sphere cutoff reweighted average= -13.0753 kcal/mol
Solute-solvent energy contributions: 0.94768E+01 (1/r**12) -0.14783E+02 (1/r**6) -0.75737E+01 (1/r) kcal/mol
Pressure= 0.149299E+03 atm Virial sum= 0.791972E+03 kcal/mol/A Solute virial sum= 0.537026E-16 kcal/mol/A
Virial sum components= 0.260042E+03 0.240727E+03 0.291204E+03
Solute virial sum components: 0.160550E-16 0.227670E-16 0.148806E-16
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.88730
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.88730)-A'( 0.89730)=+kT*ln <E( 0.87730)-E( 0.88730)>=-.882447E-01 kcal/mol
A'( 0.89730)-A'( 0.88730)=-kT*ln <E( 0.89730)-E( 0.88730)>=-.889506E-01 kcal/mol
A'( 0.89730)-A'( 0.87730)=A'( 0.88730)-A'( 0.87730)+A'( 0.89730)-A'( 0.88730)=-0.17720E+00
<E(cplpar=0.877)> (in the cplpar=0.877 ensemble)= -4.412587 kcal/mol (for consistency check)
<E(cplpar=0.897)> (in the cplpar=0.897 ensemble)= -4.596765 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.30412 (at Nmc= 2924587) 0.01303 (at Nmc= 803656) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.993699E+00 0.100754E+01
The energy difference at the initial configuration= -0.169004 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 34688
The solute has been perturbed 100000 times moved 81845 times
Maximum solvent acceptance rate= 0.680 at stepsize 0.02 max/2 at 0.20 max/3 at 0.28 max/5 at 0.35
Maximum of Pacc*|r| at |r|= 0.191 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 34 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Solvent 379 c= 1.9 -3.2 -11.9 Eb= -25.358 E(slt-slv/12-6-1)= 0.0 0.0 0.1 ( 36 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 34 successive trys
Largest number of successive rejections= 36 (for solvent 379)
The smallest, largest and mean solvent acceptance rates= 0.19425 0.33916 0.25221
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 2.5 A
The average translational and rotational displacements per solvent step= 0.076330 A ; 2.27205 degrees
The total displacement of the solvent system= 66.884743 A
The average solvent displacement square= 8.929279 A**2
The average total solvent displacement= 2.723588 A SD= 1.229369 A
The minimum and maximum total solvent displacements= 0.210637 8.327184 A
Average translational correlation between successive solvent moves= -0.17542
The acceptance-rate * average displacement**2= 0.001579 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.032770 A
Number of crossing to neighboring cells in the current run:
0 17757 18095 17769 18022 16908 16700 18126 17724 16134
17165 18259 18121 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99450 0.99996 ( -56.98 57.29 deg)
Average solvent orientational correlation between start and end= 0.39130 +/- 0.48973 ( 22.42 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.1991E+02 0.2913E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.5230E+01 0.5184E+01 0.5166E+01
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.2725E+06 0.8313E+06 kcal/mol
The oldest position is 19715 configurations old for solvent 379 probability of getting stuck= 0.447E-02
N=3100000 E=-.5004129E+04 <E>= -4970.25 Emn= -5076.7 (2481K) Emx= -4868.0 (1342K) Us= -12.90 a=0.25 m= 182 MOV R
E0,E1= -0.129074E+02 -0.130679E+02 <E0>,<E1>=-0.1281571E+02-0.1299302E+02 <Us(12,6,1)>= 9.4033 -14.7318 -7.5758
N=3200000 E=-.4927344E+04 <E>= -4969.77 Emn= -5076.7 (2481K) Emx= -4868.0 (1342K) Us= -12.90 a=0.25 m= 204 MOV R
E0,E1= -0.114140E+02 -0.115786E+02 <E0>,<E1>=-0.1281369E+02-0.1299072E+02 <Us(12,6,1)>= 9.3243 -14.6650 -7.5615
N=3300000 E=-.4924387E+04 <E>= -4968.53 Emn= -5076.7 (2481K) Emx= -4868.0 (1342K) Us= -12.94 a=0.82 m= 0 MOV A
E0,E1= -0.150400E+02 -0.152580E+02 <E0>,<E1>=-0.1285362E+02-0.1303143E+02 <Us(12,6,1)>= 9.3205 -14.6512 -7.6118
N=3400000 E=-.4944157E+04 <E>= -4967.31 Emn= -5076.7 (2481K) Emx= -4868.0 (1342K) Us= -12.96 a=0.25 m= 47 MOV R
E0,E1= -0.127474E+02 -0.129306E+02 <E0>,<E1>=-0.1287380E+02-0.1305193E+02 <Us(12,6,1)>= 9.3110 -14.6526 -7.6213
N=3500000 E=-.4988110E+04 <E>= -4967.05 Emn= -5076.7 (2481K) Emx= -4868.0 (1342K) Us= -13.00 a=0.25 m= 21 MOV R
E0,E1= -0.139183E+02 -0.141304E+02 <E0>,<E1>=-0.1290869E+02-0.1308733E+02 <Us(12,6,1)>= 9.3175 -14.6557 -7.6598
N=3600000 E=-.4920996E+04 <E>= -4966.52 Emn= -5076.7 (2481K) Emx= -4868.0 (1342K) Us= -12.99 a=0.82 m= 0 MOV A
E0,E1= -0.125427E+02 -0.126955E+02 <E0>,<E1>=-0.1290204E+02-0.1308020E+02 <Us(12,6,1)>= 9.2806 -14.6266 -7.6451
N=3700000 E=-.4908848E+04 <E>= -4966.05 Emn= -5076.7 (2481K) Emx= -4868.0 (1342K) Us= -12.98 a=0.25 m= 317 MOV A
E0,E1= -0.123041E+02 -0.124800E+02 <E0>,<E1>=-0.1289171E+02-0.1306913E+02 <Us(12,6,1)>= 9.2631 -14.6145 -7.6290
N=3800000 E=-.4911343E+04 <E>= -4964.78 Emn= -5076.7 (2481K) Emx= -4863.3 (3760K) Us= -12.99 a=0.25 m= 13 MOV R
E0,E1= -0.163523E+02 -0.166060E+02 <E0>,<E1>=-0.1290483E+02-0.1308200E+02 <Us(12,6,1)>= 9.2460 -14.6137 -7.6257
N=3900000 E=-.4969688E+04 <E>= -4964.26 Emn= -5076.7 (2481K) Emx= -4863.3 (3760K) Us= -13.06 a=0.82 m= 0 MOV A
E0,E1= -0.167725E+02 -0.170059E+02 <E0>,<E1>=-0.1297527E+02-0.1315384E+02 <Us(12,6,1)>= 9.2598 -14.6336 -7.6908
N=4000000 E=-.4929015E+04 <E>= -4963.75 Emn= -5076.7 (2481K) Emx= -4863.3 (3760K) Us= -13.13 a=0.25 m= 316 MOV R
E0,E1= -0.155602E+02 -0.158027E+02 <E0>,<E1>=-0.1304238E+02-0.1322221E+02 <Us(12,6,1)>= 9.2517 -14.6399 -7.7441
ENERGY RESULTS:
Total energy average= -4963.75304 kcal/mol
Total energy square average = 24639838.76991
Standard deviation = 31.53626 Range= 213.445 kcal/mol
Constant volume excess heat capacity= 11.25 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.66953E+01 kcal/mol
Solute-solvent energy= -13.1323 SD= 1.9531 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -13.2548 SD= 1.94 kcal/mol Correlation coefficient= 0.99406
Solute solvent energy with inscribed sphere cutoff reweighted average= -13.2391 kcal/mol
Solute-solvent energy contributions: 0.92517E+01 (1/r**12) -0.14640E+02 (1/r**6) -0.77441E+01 (1/r) kcal/mol
Pressure= 0.136120E+03 atm Virial sum= 0.800622E+03 kcal/mol/A Solute virial sum= -0.141819E-16 kcal/mol/A
Virial sum components= 0.271486E+03 0.240417E+03 0.288718E+03
Solute virial sum components: -0.832326E-17 0.286691E-17 -0.872556E-17
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.88730
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.88730)-A'( 0.89730)=+kT*ln <E( 0.87730)-E( 0.88730)>=-.895574E-01 kcal/mol
A'( 0.89730)-A'( 0.88730)=-kT*ln <E( 0.89730)-E( 0.88730)>=-.902749E-01 kcal/mol
A'( 0.89730)-A'( 0.87730)=A'( 0.88730)-A'( 0.87730)+A'( 0.89730)-A'( 0.88730)=-0.17983E+00
<E(cplpar=0.877)> (in the cplpar=0.877 ensemble)= -3.412078 kcal/mol (for consistency check)
<E(cplpar=0.897)> (in the cplpar=0.897 ensemble)= -3.533645 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.33525 (at Nmc= 3816570) 0.01303 (at Nmc= 803656) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.991498E+00 0.100980E+01
The energy difference at the initial configuration= -0.169004 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 46487
The solute has been perturbed 133333 times moved 109157 times
Maximum solvent acceptance rate= 0.662 at stepsize 0.03 max/2 at 0.20 max/3 at 0.28 max/5 at 0.36
Maximum of Pacc*|r| at |r|= 0.191 Maximum of Pacc*|r|**2 at |r|= 0.333
Testing for solvents not moved in 34 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Solvent 283 c= 10.0 7.3 -9.3 Eb= -20.269 E(slt-slv/12-6-1)= 0.0 0.0 0.0 ( 40 successive rejections)
----- WARNING: above listed 1 solvent molecules were not moved in more than 34 successive trys
Largest number of successive rejections= 40 (for solvent 283)
The smallest, largest and mean solvent acceptance rates= 0.20090 0.35047 0.25272
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 1.9 A
The average translational and rotational displacements per solvent step= 0.058124 A ; 1.73517 degrees
The total displacement of the solvent system= 77.642159 A
The average solvent displacement square= 12.032544 A**2
The average total solvent displacement= 3.136004 A SD= 1.482574 A
The minimum and maximum total solvent displacements= 0.266686 8.873797 A
Average translational correlation between successive solvent moves= -0.17470
The acceptance-rate * average displacement**2= 0.000918 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.024999 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.28809E-05 0.30238E-05 0.31033E-05
Number of crossing to neighboring cells in the current run:
0 18723 18946 18908 19186 18210 17871 18970 18724 17039
18261 19314 19223 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.97824 0.99797 ( -56.05 57.18 deg)
Average solvent orientational correlation between start and end= 0.29799 +/- 0.52351 ( 17.07 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.1368E+02 0.2138E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3880E+01 0.3814E+01 0.3792E+01
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.1872E+06 0.6100E+06 kcal/mol
The oldest position is 15762 configurations old for solvent 138 probability of getting stuck= 0.438E-01
N=4100000 E=-.4928065E+04 <E>= -4962.62 Emn= -5076.7 (2481K) Emx= -4858.1 (4062K) Us= -13.20 a=0.25 m= 243 MOV R
E0,E1= -0.163806E+02 -0.166058E+02 <E0>,<E1>=-0.1311034E+02-0.1329122E+02 <Us(12,6,1)>= 9.2281 -14.6493 -7.7797
N=4200000 E=-.4913856E+04 <E>= -4962.08 Emn= -5076.7 (2481K) Emx= -4858.1 (4062K) Us= -13.32 a=0.82 m= 0 MOV A
E0,E1= -0.181556E+02 -0.184571E+02 <E0>,<E1>=-0.1322422E+02-0.1340777E+02 <Us(12,6,1)>= 9.2647 -14.6807 -7.9000
N=4300000 E=-.4960419E+04 <E>= -4961.97 Emn= -5076.7 (2481K) Emx= -4858.1 (4062K) Us= -13.33 a=0.25 m= 23 MOV R
E0,E1= -0.159264E+02 -0.161929E+02 <E0>,<E1>=-0.1324284E+02-0.1342667E+02 <Us(12,6,1)>= 9.2481 -14.6791 -7.9038
N=4400000 E=-.4944244E+04 <E>= -4961.87 Emn= -5076.7 (2481K) Emx= -4858.1 (4062K) Us= -13.38 a=0.25 m= 168 MOV R
E0,E1= -0.148356E+02 -0.150488E+02 <E0>,<E1>=-0.1328907E+02-0.1347412E+02 <Us(12,6,1)>= 9.2511 -14.6757 -7.9569
N=4500000 E=-.4927466E+04 <E>= -4961.41 Emn= -5076.7 (2481K) Emx= -4858.1 (4062K) Us= -13.41 a=0.82 m= 0 MOV R
E0,E1= -0.133634E+02 -0.135624E+02 <E0>,<E1>=-0.1331398E+02-0.1349951E+02 <Us(12,6,1)>= 9.1939 -14.6363 -7.9643
N=4600000 E=-.4908466E+04 <E>= -4961.08 Emn= -5076.7 (2481K) Emx= -4858.1 (4062K) Us= -13.40 a=0.25 m= 278 MOV A
E0,E1= -0.157273E+02 -0.159648E+02 <E0>,<E1>=-0.1331147E+02-0.1349691E+02 <Us(12,6,1)>= 9.1494 -14.5949 -7.9587
N=4700000 E=-.4924473E+04 <E>= -4960.39 Emn= -5076.7 (2481K) Emx= -4858.1 (4062K) Us= -13.40 a=0.25 m= 252 MOV A
E0,E1= -0.133903E+02 -0.135677E+02 <E0>,<E1>=-0.1331104E+02-0.1349636E+02 <Us(12,6,1)>= 9.0959 -14.5557 -7.9439
N=4800000 E=-.4925683E+04 <E>= -4960.05 Emn= -5076.7 (2481K) Emx= -4858.1 (4062K) Us= -13.40 a=0.82 m= 0 MOV R
E0,E1= -0.104779E+02 -0.105929E+02 <E0>,<E1>=-0.1330412E+02-0.1348907E+02 <Us(12,6,1)>= 9.0301 -14.5031 -7.9236
N=4900000 E=-.4960937E+04 <E>= -4959.51 Emn= -5076.7 (2481K) Emx= -4858.1 (4062K) Us= -13.37 a=0.25 m= 464 MOV R
E0,E1= -0.131249E+02 -0.133064E+02 <E0>,<E1>=-0.1327423E+02-0.1345840E+02 <Us(12,6,1)>= 8.9984 -14.4816 -7.8831
N=5000000 E=-.4971172E+04 <E>= -4959.73 Emn= -5076.7 (2481K) Emx= -4858.1 (4062K) Us= -13.38 a=0.25 m= 469 MOV R
E0,E1= -0.132028E+02 -0.133877E+02 <E0>,<E1>=-0.1328544E+02-0.1346976E+02 <Us(12,6,1)>= 8.9809 -14.4708 -7.8877
ENERGY RESULTS:
Total energy average= -4959.72779 kcal/mol
Total energy square average = 24599887.43673
Standard deviation = 31.42769 Range= 218.621 kcal/mol
Constant volume excess heat capacity= 11.17 cal/mol/deg
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.78878E+01 kcal/mol
Solute-solvent energy= -13.3776 SD= 2.0762 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -13.4978 SD= 2.06 kcal/mol Correlation coefficient= 0.99518
Solute solvent energy with inscribed sphere cutoff reweighted average= -13.4707 kcal/mol
Solute-solvent energy contributions: 0.89809E+01 (1/r**12) -0.14471E+02 (1/r**6) -0.78877E+01 (1/r) kcal/mol
Pressure= 0.114734E+03 atm Virial sum= 0.814659E+03 kcal/mol/A Solute virial sum= -0.282256E-17 kcal/mol/A
Virial sum components= 0.279711E+03 0.246270E+03 0.288678E+03
Solute virial sum components: -0.401094E-17 -0.145159E-17 0.263997E-17
FREE-ENERGY RESULTS:
Reference coupling parameter value in terms of the inputted states= 0.88730
Reference coupling parameter value in terms of the precombined states= 0.50000
A'( 0.88730)-A'( 0.89730)=+kT*ln <E( 0.87730)-E( 0.88730)>=-.917499E-01 kcal/mol
A'( 0.89730)-A'( 0.88730)=-kT*ln <E( 0.89730)-E( 0.88730)>=-.925796E-01 kcal/mol
A'( 0.89730)-A'( 0.87730)=A'( 0.88730)-A'( 0.87730)+A'( 0.89730)-A'( 0.88730)=-0.18433E+00
<E(cplpar=0.877)> (in the cplpar=0.877 ensemble)= -2.791710 kcal/mol (for consistency check)
<E(cplpar=0.897)> (in the cplpar=0.897 ensemble)= -2.955726 kcal/mol (for consistency check)
Minimum and maximum of (E1-E0)= -0.38870 (at Nmc= 4146481) 0.01303 (at Nmc= 803656) kcal/mol
///// NOTE: if the (E1-E0) range is larger than a few kcal/mol, the PM result is unreliable
The exponential averages for the two segements= 0.987834E+00 0.101374E+01
The energy difference at the initial configuration= -0.169004 kcal/mol
SAMPLING-RELATED RESULTS:
The number of neighbour-table updates= 58482
The solute has been perturbed 166666 times moved 137076 times
Maximum solvent acceptance rate= 0.664 at stepsize 0.03 max/2 at 0.20 max/3 at 0.28 max/5 at 0.36
Maximum of Pacc*|r| at |r|= 0.191 Maximum of Pacc*|r|**2 at |r|= 0.305
Testing for solvents not moved in 34 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000040
Largest number of successive rejections= 21 (for solvent 306)
The smallest, largest and mean solvent acceptance rates= 0.20634 0.32522 0.25304
CONFIGURATION SPACE EXPLORATION RESULTS:
Overall solute displacement= 1.6 A
The average translational and rotational displacements per solvent step= 0.046526 A ; 1.38225 degrees
The total displacement of the solvent system= 86.433830 A
The average solvent displacement square= 14.911790 A**2
The average total solvent displacement= 3.516165 A SD= 1.596363 A
The minimum and maximum total solvent displacements= 0.561921 9.619626 A
Average translational correlation between successive solvent moves= -0.17409
The acceptance-rate * average displacement**2= 0.000589 A**2
The average displacement * sqrt(acceptance rate) * (1.0 + average correlation between moves)= 0.020041 A
Solvent diffusion slope (simple) on last 2/3rd, last half, last 1/3rd of the run= 0.28805E-05 0.29756E-05 0.28792E-05
Number of crossing to neighboring cells in the current run:
0 19516 19948 19788 20285 19404 18992 20097 20022 18181
19592 20468 20609 0 0 0 0 0 0
Minimum and maximum orientational correlations for solvent molecules between start and end=-0.99806 0.99699 ( -57.18 57.12 deg)
Average solvent orientational correlation between start and end= 0.23514 +/- 0.55458 ( 13.47 deg)
Relative frequencies of global solute move= 1.0000
QUANTUM CORRECTION RESULTS:
Quantum corr: solute, solvent <F**2>= 0.1000E+02 0.1710E+02
Solute, solvent mass= 37.5658 18.0153 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.3066E+01 0.3062E+01 0.3098E+01
Solute, solvent moments of inertia= 0.3802E+05 0.1385E+06 0.1283E+06 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction= 0.1369E+06 0.4880E+06 kcal/mol
The oldest position is 11190 configurations old for solvent 31 probability of getting stuck= 0.457E+00
Energy 2*sd= 6.5715 block size= 100000 nup= 25 ndown= 25 nrun= 17 >>>
Energy 2*sd= 8.5482 block size= 200000 nup= 12 ndown= 13 nrun= 11 Uncorrelated
Energy 2*sd= 11.6949 block size= 400000 nup= 6 ndown= 6 nrun= 4 Uncorrelated
Energy 2*sd= 16.0524 block size= 800000 nup= 3 ndown= 3 nrun= 4 ???
Energy 2*sd= 21.5935 block size= 1600000 nup= 1 ndown= 2 nrun= 2 ???
Vir. sum 2*sd= 50.5819 block size= 100000 nup= 25 ndown= 25 nrun= 15 >>>
Vir. sum 2*sd= 54.7111 block size= 200000 nup= 12 ndown= 13 nrun= 10 Uncorrelated
Vir. sum 2*sd= 57.0258 block size= 400000 nup= 6 ndown= 6 nrun= 5 Uncorrelated
Vir. sum 2*sd= 72.3709 block size= 800000 nup= 3 ndown= 3 nrun= 4 ???
Vir. sum 2*sd= 103.2787 block size= 1600000 nup= 1 ndown= 2 nrun= 2 ???
e(E-E0) 2*sd= 0.0072 block size= 100000 nup= 25 ndown= 25 nrun= 14 >>>
e(E-E0) 2*sd= 0.0091 block size= 200000 nup= 12 ndown= 13 nrun= 11 Uncorrelated
e(E-E0) 2*sd= 0.0101 block size= 400000 nup= 6 ndown= 6 nrun= 4 Uncorrelated
e(E-E0) 2*sd= 0.0126 block size= 800000 nup= 3 ndown= 3 nrun= 4 ???
e(E-E0) 2*sd= 0.0170 block size= 1600000 nup= 1 ndown= 2 nrun= 2 ???
Average from 1 to 5000000 : <U>= -0.4959728E+04 <Uslt>= -0.1337760E+02
Average from 1 to 5000000 : <Uslt(12,6,1)>= 0.8980912E+01 -0.1447083E+02 -0.7887689E+01
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
Energy block averages: * Heat capacity: o
+ o +
+ * * o +
+ o +
+ o o o o o o +
-0.4925E+04+ o o o o o+ 0.1112E+02
+ * +
+ * o o * +
+ o +
+ o +
-0.4935E+04+ * + 0.1044E+02
+ * o +
+ * +
+ * * +
+ * o o o +
-0.4945E+04+ * o * * * + 0.9769E+01
+ * * +
+ * * +
+ * o +
+ * * +
-0.4955E+04+ * * * + 0.9096E+01
+ * * +
+ * * * +
+ * o +
+ +
-0.4965E+04+ * o + 0.8423E+01
+ * +
+ +
+ o * *+
+* o +
-0.4975E+04+ * + 0.7750E+01
+ * o o o +
+ @ +
+ o o +
+ @ o o o * +
-0.4985E+04+ o * + 0.7077E+01
+ * o o * +
+ o o +
+ o * o o +
+ +
-0.4995E+04+ + 0.6404E+01
+ * +
+ +
+ +
+ * * +
-0.5005E+04+ + 0.5730E+01
+ o * +
+ o +
+ +
+ +
-0.5015E+04+o o * + 0.5057E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.595E+06 0.109E+07 0.158E+07 0.208E+07 0.257E+07 0.307E+07 0.356E+07 0.406E+07 0.455E+07 0.505E+07
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
exp(-(e1-e0)/kT) block avg: * exp(-(e1-e0)/kT) running avg: o
+ +
+@ +
+ +
+ * +
-0.7205E+01+ o + -0.7205E+01
+ * * +
+ * * +
+ * * +
+ * * +
-0.8039E+01+ * * + -0.8039E+01
+ o * +
+ * o o o o o * +
+ o o o o o * * * +
+ o @ * o o +
-0.8872E+01+ * o * o o @ o o o o + -0.8872E+01
+ o o * * * o o o o o o * +
+ o * o o o * +
+ o o o o o o o+
+ * +
-0.9706E+01+ *+ -0.9706E+01
+ * * * * +
+ * * * +
+ * +
+ * * +
-0.1054E+02+ * + -0.1054E+02
+ +
+ +
+ * +
+ * * +
-0.1137E+02+ + -0.1137E+02
+ * * +
+ * +
+ +
+ * +
-0.1221E+02+ + -0.1221E+02
+ +
+ +
+ +
+ +
-0.1304E+02+ + -0.1304E+02
+ +
+ +
+ +
+ +
-0.1387E+02+ + -0.1387E+02
+ +
+ +
+ +
+ +
-0.1471E+02+ * + -0.1471E+02
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.595E+06 0.109E+07 0.158E+07 0.208E+07 0.257E+07 0.307E+07 0.356E+07 0.406E+07 0.455E+07 0.505E+07
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
Solvent diffusion (A**2): * Orientational correlation: O
+ +
+ +
+ +
+ +
0.1800E+02+ + 0.9000E+00
+ +
+ +
+ +
+ +
0.1600E+02+ + 0.8000E+00
+ +
+ +
+ *+
+ +
0.1400E+02+ + 0.7000E+00
+ +
+ +
+ +
+o +
0.1200E+02+ * + 0.6000E+00
+ +
+ +
+ +
+ +
0.1000E+02+ o + 0.5000E+00
+ +
+ +
+ * +
+ +
0.8000E+01+ + 0.4000E+00
+ o +
+ +
+ +
+ +
0.6000E+01+ + 0.3000E+00
+ * o +
+ +
+ +
+ o+
0.4000E+01+ + 0.2000E+00
+ +
+* +
+ +
+ +
0.2000E+01+ + 0.1000E+00
+ +
+ +
+ +
+ +
0.0000E+00+ + 0.0000E+00
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+07 0.140E+07 0.181E+07 0.221E+07 0.262E+07 0.302E+07 0.342E+07 0.383E+07 0.423E+07 0.464E+07 0.504E+07
Checkpoint file is saved on file pm.71.ckp at Nmc= 5000000
+++++ Run number is incremented to 72
Current coordinates are saved on file pm.72.crd
Date: Tue Jul 20 04:43:09 2010
Unix hostname: atlas.physbio.mssm.edu
Unix directory: /hosts/atlas/homes/mezei/.www/mmc/examples
CPU time: 0 days, 4 hours, 31 minutes, 10 seconds (system time= 20.38 seconds)
Checkpoint file was saved after running 0 days 4 hours and 31 minutes
----- WARNING: Checkpoint file saving interval is too long ( 135.6 minutes)
Checkpoint file saving frequency= 2500000 MC steps
The CHKP key can override the default saving frequency
MMC> Input line 58 : !Evaluate the TI quadrature
MMC> Input line 59 : TIQU REGL ALL 3 51 10
The number of quadrature points= 3
Finite difference TI with pm.51.ckp
Checkpoint file name: half-umbrella sampling Number of MC steps= 5000000 Middle coupling parameter= 0.11270 Limits= 0.103 0.123
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
===== STRONG WARNING: the coupling parameter value for quadrature point 1 was 0.50000 instead of 0.11270
+++++ Closing unit 12
Finite difference TI with pm.61.ckp
Checkpoint file name: half-umbrella sampling Number of MC steps= 5000000 Middle coupling parameter= 0.50000 Limits= 0.490 0.510
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
+++++ Closing unit 12
Finite difference TI with pm.71.ckp
Checkpoint file name: half-umbrella sampling Number of MC steps= 5000000 Middle coupling parameter= 0.88730 Limits= 0.877 0.897
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
===== STRONG WARNING: the coupling parameter value for quadrature point 3 was 0.50000 instead of 0.88730
1 Nmc= 100000 Free energy=-0.49391E-04 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
2 Nmc= 200000 Free energy=-0.28268E-04 2SD= 0.00000 0.00004 kcal/mol (from sum of SD squares and from free energy)
3 Nmc= 300000 Free energy=-0.17858E-04 2SD= 0.00000 0.00003 kcal/mol (from sum of SD squares and from free energy)
4 Nmc= 400000 Free energy=-0.13268E-04 2SD= 0.00000 0.00002 kcal/mol (from sum of SD squares and from free energy)
5 Nmc= 500000 Free energy=-0.11159E-04 2SD= 0.00000 0.00002 kcal/mol (from sum of SD squares and from free energy)
6 Nmc= 600000 Free energy=-0.93018E-05 2SD= 0.00000 0.00002 kcal/mol (from sum of SD squares and from free energy)
7 Nmc= 700000 Free energy=-0.80715E-05 2SD= 0.00000 0.00001 kcal/mol (from sum of SD squares and from free energy)
8 Nmc= 800000 Free energy=-0.69738E-05 2SD= 0.00000 0.00001 kcal/mol (from sum of SD squares and from free energy)
9 Nmc= 900000 Free energy=-0.62843E-05 2SD= 0.00000 0.00001 kcal/mol (from sum of SD squares and from free energy)
10 Nmc= 1000000 Free energy=-0.56563E-05 2SD= 0.00000 0.00001 kcal/mol (from sum of SD squares and from free energy)
11 Nmc= 1100000 Free energy=-0.51435E-05 2SD= 0.00000 0.00001 kcal/mol (from sum of SD squares and from free energy)
12 Nmc= 1200000 Free energy=-0.47593E-05 2SD= 0.00000 0.00001 kcal/mol (from sum of SD squares and from free energy)
13 Nmc= 1300000 Free energy=-0.42619E-05 2SD= 0.00000 0.00001 kcal/mol (from sum of SD squares and from free energy)
14 Nmc= 1400000 Free energy=-0.38660E-05 2SD= 0.00000 0.00001 kcal/mol (from sum of SD squares and from free energy)
15 Nmc= 1500000 Free energy=-0.35803E-05 2SD= 0.00000 0.00001 kcal/mol (from sum of SD squares and from free energy)
16 Nmc= 1600000 Free energy=-0.33427E-05 2SD= 0.00000 0.00001 kcal/mol (from sum of SD squares and from free energy)
17 Nmc= 1700000 Free energy=-0.31308E-05 2SD= 0.00000 0.00001 kcal/mol (from sum of SD squares and from free energy)
18 Nmc= 1800000 Free energy=-0.29463E-05 2SD= 0.00000 0.00001 kcal/mol (from sum of SD squares and from free energy)
19 Nmc= 1900000 Free energy=-0.28073E-05 2SD= 0.00000 0.00001 kcal/mol (from sum of SD squares and from free energy)
20 Nmc= 2000000 Free energy=-0.26829E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
21 Nmc= 2100000 Free energy=-0.25734E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
22 Nmc= 2200000 Free energy=-0.24651E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
23 Nmc= 2300000 Free energy=-0.23390E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
24 Nmc= 2400000 Free energy=-0.22321E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
25 Nmc= 2500000 Free energy=-0.21232E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
26 Nmc= 2600000 Free energy=-0.20291E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
27 Nmc= 2700000 Free energy=-0.19457E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
28 Nmc= 2800000 Free energy=-0.18807E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
29 Nmc= 2900000 Free energy=-0.18272E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
30 Nmc= 3000000 Free energy=-0.17683E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
31 Nmc= 3100000 Free energy=-0.17040E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
32 Nmc= 3200000 Free energy=-0.16350E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
33 Nmc= 3300000 Free energy=-0.15697E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
34 Nmc= 3400000 Free energy=-0.15259E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
35 Nmc= 3500000 Free energy=-0.14928E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
36 Nmc= 3600000 Free energy=-0.14529E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
37 Nmc= 3700000 Free energy=-0.14070E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
38 Nmc= 3800000 Free energy=-0.13636E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
39 Nmc= 3900000 Free energy=-0.13256E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
40 Nmc= 4000000 Free energy=-0.12904E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
41 Nmc= 4100000 Free energy=-0.12636E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
42 Nmc= 4200000 Free energy=-0.12497E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
43 Nmc= 4300000 Free energy=-0.12192E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
44 Nmc= 4400000 Free energy=-0.11906E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
45 Nmc= 4500000 Free energy=-0.11606E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
46 Nmc= 4600000 Free energy=-0.11428E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
47 Nmc= 4700000 Free energy=-0.11208E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
48 Nmc= 4800000 Free energy=-0.11003E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
49 Nmc= 4900000 Free energy=-0.10767E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
50 Nmc= 5000000 Free energy=-0.10567E-05 2SD= 0.00000 0.00000 kcal/mol (from sum of SD squares and from free energy)
The free energy with all the data=-0.10567E-05 2SD= 0.0000 kcal/mol (from quadrature point errors)
TI integ 2*sd= 0.0000 block size= 100000 nup= 25 ndown= 25 nrun= 17 >>>
TI integ 2*sd= 0.0000 block size= 200000 nup= 12 ndown= 13 nrun= 14 Uncorrelated
TI integ 2*sd= 0.0000 block size= 400000 nup= 6 ndown= 6 nrun= 5 Uncorrelated
TI integ 2*sd= 0.0000 block size= 800000 nup= 3 ndown= 3 nrun= 5 ???
TI integ 2*sd= 0.0000 block size= 1600000 nup= 1 ndown= 2 nrun= 2 ???
The final contributions to the free energy=
-0.28090E-06 +/- 0.00E+00 -0.10498E-05 +/- 0.00E+00 -0.18433E-05 +/- 0.00E+00
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
Free energy block and cumulative averages (kcal/mol)
+ * +
+ * +
+ * +
+ * +
-0.3868E+01+ + -0.3868E+01
+ +
+ +
+ * +
+ +
-0.4335E+01+ * * + -0.4335E+01
+ * +
+ * * +
+ * +
+ * +
-0.4802E+01+ * * * + -0.4802E+01
+ * * +
+* * * +
+ * * * * * +
+ * +
-0.5269E+01+ + -0.5269E+01
+ +
+ * * +
+ * +
+ * * *+
-0.5737E+01+ * * + -0.5737E+01
+ * * +
+ * * +
+ * * +
+ * +
-0.6204E+01+ * + -0.6204E+01
+ * * +
+ * * +
+ * +
+ +
-0.6671E+01+ * + -0.6671E+01
+ +
+ * +
+ +
+ +
-0.7138E+01+ + -0.7138E+01
+ +
+ +
+ +
+ +
-0.7606E+01+ + -0.7606E+01
+ +
+ +
+ +
+ +
-0.8073E+01+ * + -0.8073E+01
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E+06 0.595E+06 0.109E+07 0.158E+07 0.208E+07 0.257E+07 0.307E+07 0.356E+07 0.406E+07 0.455E+07 0.505E+07
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
Free energy block and cumulative averages (kcal/mol)
x * o
1 0.100000E+06 -0.493914E+01 -0.493914E-04
2 0.200000E+06 -0.636806E+01 -0.282682E-04
3 0.300000E+06 -0.476483E+01 -0.178580E-04
4 0.400000E+06 -0.515628E+01 -0.132679E-04
5 0.500000E+06 -0.666876E+01 -0.111588E-04
6 0.600000E+06 -0.558962E+01 -0.930183E-05
7 0.700000E+06 -0.606372E+01 -0.807150E-05
8 0.800000E+06 -0.508214E+01 -0.697384E-05
9 0.900000E+06 -0.627006E+01 -0.628425E-05
10 0.100000E+07 -0.566020E+01 -0.565626E-05
11 0.110000E+07 -0.567359E+01 -0.514348E-05
12 0.120000E+07 -0.629775E+01 -0.475928E-05
13 0.130000E+07 -0.349410E+01 -0.426193E-05
14 0.140000E+07 -0.374817E+01 -0.386600E-05
15 0.150000E+07 -0.478252E+01 -0.358029E-05
16 0.160000E+07 -0.501727E+01 -0.334273E-05
17 0.170000E+07 -0.490582E+01 -0.313078E-05
18 0.180000E+07 -0.498013E+01 -0.294629E-05
19 0.190000E+07 -0.588309E+01 -0.280728E-05
20 0.200000E+07 -0.597167E+01 -0.268285E-05
21 0.210000E+07 -0.617175E+01 -0.257338E-05
22 0.220000E+07 -0.582585E+01 -0.246512E-05
23 0.230000E+07 -0.441867E+01 -0.233895E-05
24 0.240000E+07 -0.483898E+01 -0.223211E-05
25 0.250000E+07 -0.412699E+01 -0.212315E-05
26 0.260000E+07 -0.447228E+01 -0.202913E-05
27 0.270000E+07 -0.466959E+01 -0.194565E-05
28 0.280000E+07 -0.560684E+01 -0.188068E-05
29 0.290000E+07 -0.622638E+01 -0.182724E-05
30 0.300000E+07 -0.547273E+01 -0.176827E-05
31 0.310000E+07 -0.461288E+01 -0.170402E-05
32 0.320000E+07 -0.366374E+01 -0.163496E-05
33 0.330000E+07 -0.352328E+01 -0.156973E-05
34 0.340000E+07 -0.545235E+01 -0.152592E-05
35 0.350000E+07 -0.647645E+01 -0.149284E-05
36 0.360000E+07 -0.542603E+01 -0.145292E-05
37 0.370000E+07 -0.431481E+01 -0.140697E-05
38 0.380000E+07 -0.429028E+01 -0.136360E-05
39 0.390000E+07 -0.471944E+01 -0.132560E-05
40 0.400000E+07 -0.484453E+01 -0.129043E-05
41 0.410000E+07 -0.594283E+01 -0.126360E-05
42 0.420000E+07 -0.802737E+01 -0.124966E-05
43 0.430000E+07 -0.499623E+01 -0.121924E-05
44 0.440000E+07 -0.506496E+01 -0.119061E-05
45 0.450000E+07 -0.451898E+01 -0.116060E-05
46 0.460000E+07 -0.679753E+01 -0.114281E-05
47 0.470000E+07 -0.576835E+01 -0.112081E-05
48 0.480000E+07 -0.591993E+01 -0.110029E-05
49 0.490000E+07 -0.501273E+01 -0.107672E-05
50 0.500000E+07 -0.564307E+01 -0.105665E-05
Plot 1 xfirst= 0.10000E-01 xlast= 0.99000E+00 y=
-0.811089E-07-0.119881E-06-0.158719E-06-0.197622E-06-0.236591E-06-0.275625E-06-0.314724E-06-0.353889E-06-0.393118E-06-0.432414E-06
-0.471774E-06-0.511200E-06-0.550692E-06-0.590248E-06-0.629870E-06-0.669558E-06-0.709310E-06-0.749128E-06-0.789012E-06-0.828961E-06
-0.868975E-06-0.909054E-06-0.949199E-06-0.989409E-06-0.102968E-05-0.107003E-05-0.111043E-05-0.115090E-05-0.119144E-05-0.123204E-05
-0.127271E-05-0.131344E-05-0.135424E-05-0.139510E-05-0.143603E-05-0.147703E-05-0.151809E-05-0.155921E-05-0.160040E-05-0.164166E-05
-0.168298E-05-0.172437E-05-0.176582E-05-0.180734E-05-0.184892E-05-0.189057E-05-0.193228E-05-0.197406E-05-0.201590E-05-0.205781E-05
Perturbation method test ethane - acetaldehyde
3-point Gaussian quadrature (probably inadequate)
fitting polynomial
+ +
+0 0 +
+ 0 +
+ 0 +
-0.2626E-06+ 0 + -0.2626E-06
+ 0 +
+ 0 +
+ 0 0 +
+ 0 +
-0.4895E-06+ 0 + -0.4895E-06
+ 0 +
+ 0 +
+ 0 +
+ 0 0 +
-0.7163E-06+ 0 + -0.7163E-06
+ 0 +
+ 0 +
+ 0 +
+ 0 +
-0.9432E-06+ 0 + -0.9432E-06
+ 0 +
+ 0 0 +
+ 0 +
+ 0 +
-0.1170E-05+ 0 + -0.1170E-05
+ 0 +
+ 0 +
+ 0 +
+ 0 +
-0.1397E-05+ 0 0 + -0.1397E-05
+ 0 +
+ 0 +
+ 0 +
+ 0 +
-0.1624E-05+ 0 + -0.1624E-05
+ 0 +
+ 0 +
+ 0 +
+ 0 +
-0.1851E-05+ 0 0 + -0.1851E-05
+ 0 +
+ 0 +
+ 0 +
+ 0 +
-0.2078E-05+ 0 + -0.2078E-05
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
0.100E-01 0.109E+00 0.208E+00 0.307E+00 0.406E+00 0.505E+00 0.604E+00 0.703E+00 0.802E+00 0.901E+00 0.100E+01
p( 0.00)= 0.00000 p( 1.00)= 0.00000
The quadrature coefficients=
0.27778 0.44444 0.27778
The coefficients of the polynomial=
-0.61747E-07-0.19354E-05-0.81687E-07
MMC> Input line 61 : STOP SLFT FULL
Full self test passed (is= 470 Nmc= 5000000) Edev= 0.578E-02
Full self test passed (is= 1 Nmc= 5000000) Edev= 0.578E-02
Date: Tue Jul 20 04:43:36 2010
Unix hostname: atlas.physbio.mssm.edu
Unix directory: /hosts/atlas/homes/mezei/.www/mmc/examples
CPU time: 0 days, 4 hours, 31 minutes, 11 seconds (system time= 20.79 seconds)
Checkpoint file was saved after running 0 days 4 hours and 31 minutes
----- WARNING: Checkpoint file saving interval is too long ( 135.6 minutes)
Checkpoint file saving frequency= 2500000 MC steps
The CHKP key can override the default saving frequency
+++++ Closing unit 10
----- at least 25 WARNING messages were issued
>>>>> at least 4 OVERRIDE messages were issued
===== at least 2 STRONG WARNING messages were issued
Normal termination at nMC= 5000000