[gmx-users] problem with fullerene simulations

jampani srinivas jampanis at gmail.com
Fri Jul 22 22:56:47 CEST 2011

Hi Gromacs users,

I am trying to run a fullerene simulaton in TIP4P water model, i am using
the "c70_G53a6.itp <http://tfy.tkk.fi/soft/downloads/files/c70_G53a6.itp>"
file downloaded  from http://tfy.tkk.fi/soft/downloads/. i have added TIP4P
water model using genbox command, later when i am trying to generate .tpr
file for energy minimization it gives me the following error.

Program grompp, VERSION 4.5.4
Source code file: toppush.c, line: 1166

Fatal error:
Atomtype OWT4 not found
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

I looked up in the mailing list and found many helpful comments but i could
not resolve the problem, i searched in the tip4p.itp file of gromos force
field and i could see that tip4p water model is defined in that file, but i
could not find the atom types defined in atomtypes.atp file. when i try to
enter the atom types for some reason it does not read my entries.

here is my .top file

; The force field files to be included

#include "ffG53a6.itp"

[ moleculetype ]
#include "fullerene.itp"

; Include water topology
#include "tip4p.itp"

[ system ]
Fullerene in Water

[ molecule ]
FUL                   1
SOL              1696

Can anybody help me?

Thanks very much.
*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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