Simulaid: a simulation facilitator and analysis program.
Abstract:
Simulaid performs a large number of simulation-related tasks:
interconversion and modification of structure and trajectory files,
optimization of orientation, and a large variety of analysis functions.
The program can handle structures in PDB, Charmm CRD, Amber, Macromodel,
Gromos/Gromacs, InsightII, Grasp .crg, Tripos .mol2 (input only) and
in the MMC9 formats; and trajectories in the formats of Charmm, Amber,
Macromodel and MMC.
Analysis features include (but are not limited to):
1. simple distance calculations and hydrogen-bond analysis;
2. calculation of 2-D RMSD maps (produced both as text file with the data
and as a color-coded matrix) and cross RMSD maps between trajectories;
3. clustering based on RMSD maps;
4. analysis of torsion angles, Ramachandran angles, proline kink angles,
pseudorotational angles; and
5. analysis based on circular variance.
Torsion angle evolutions are presented in dial plots.
Several of these features are unique to Simulaid.