[gmx-users] need help with topology file

jampani srinivas jampanis at gmail.com
Thu Jul 28 21:13:39 CEST 2011


I am trying to use two types of force fields for my system which has protein
and fullerene. i want to use OPLS for protein and ffG53a6 for fullerene(as i
don't have opls readily available for this). When i use two itp files in
#include section grompp does not allow me to do that with the following
Program grompp, VERSION 4.0.5
Source code file: topio.c, line: 430

Fatal error:
Syntax error - File ffG53a6.itp, line 6
Last line read:
'  1 1 no 1.0 1.0'
Found a second defaults directive.


Chapter 5 in manual has information about using topology files but i am not
clear about using #define. Can anybody help me how to use opls for protein
and gromos for fullerene in the same system?

Thanks in advance.
*J. Srinivasa Rao
Post-doctoral Research Associate
Computational Biophysics Group
Department of Physics, Drexel University
3141 Chestnut St, Philadelphia, PA 19104
Ph:  215-895-1989
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