[gmx-users] using charmm force fields with gmx v3.3

[leafyoung81-group at yahoo.com]

This CHARM27 FF is supposed to be used by Gromacs 3.3. You may check ffgmx2-c.tdb from different versions of gromacs and change the file format accordingly.

Yang Ye

----- Original Message ----
From: dimka <newyorkdimka at gmail.com>
To: gmx-users at gromacs.org
Sent: Saturday, December 24, 2005 7:37:23 AM
Subject: [gmx-users] using charmm force fields with gmx v3.3

Hello, I've downloaded charmm27 force fields (from http://www.gromacs.org/topologies/force_fields.php) and followed installation instructions.
When I try to generate topology and structure file I'm getting the following using Charmm27 ff I'm getting the following error:


 Opening library file /usr/gmx/share/gromacs/top/ffcharmm-n.tdb
 -------------------------------------------------------
Program pdb2gmx, VERSION 3.3
 Source code file: ter_db.c, line: 85

 Fatal error:
Reading Termini Database: expected 3 items of atom data in stead of 1 on line
        N      NH3        14.0027    -0.3000
-------------------------------------------------------
 
 I spent some time trying looking at the ffcharmm-n.tdb but i cannot figure out its format.
 Can anyone point me to the description of the file format?
 
 Dmitry
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