Note that frcmod requires key words before each section, e.g.
MASS
C 12.01
HC 1.008
BONDS
C -C 469. 1.394
NOTE: you cannot modify the equivalence patterns set up in the
standard force field.
Date: Tue, 1 Dec 92 08:19:44 PST From: case@scripps.edu (David Case) To: ross@cgl.ucsf.EDU Subject: Re: frcmod.nmr
The file ..dat/nmr/frcmod is the one referred to as "frcmod.nmr". You are right to notice that it doesn't do very much--it is just a set of additions to the "regular" force field. Run parm with "-f parm91.dat -m frcmod".
We also generally use ..dat/nmr/all.nmr.in to make up a database (use prep) and use this database in the link step. This has the effect of reducing the charge on charged side chains from +/-1 to +/-0.2, partially mimicing solvent screening.
If you have further nmr-related questions, its probably fastest to send them to the address listed below. You can also try e-mail to Dave Pearlman, dap@vpharm.com.
...good luck.....dave case
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David A. Case | internet: case@scripps.edu
Dept. of Molecular Biology | bitnet: case%scripps.edu@sdsc
The Scripps Research Institute | fax: 619-554-6717
10666 N. Torrey Pines Rd. | phone: 619-554-9768
La Jolla CA 92037 USA |
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