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

dimka newyorkdimka at gmail.com
Sat Dec 24 00:37:23 CET 2005


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20051223/8773e9b1/attachment.html>


More information about the gromacs.org_gmx-users mailing list