[gmx-users] how to simulate a line charge

Amit Choubey kgp.amit at gmail.com
Sat Aug 13 05:43:48 CEST 2011

Hi all,

I am trying to do a calculation on an artificial line charge in vacuum. The
line charge has 267 atoms and each atom has a 1e charge. The atoms are
bonded by a bond term and an angle term. I defined the required itp files
and top file. When i issue

grompp_jpt -v -c parallel.gro -p chain.top -f nve.mdp

I get the following error message.

Program grompp_jpt, VERSION 4.5.3
Source code file: grompp.c, line: 175

Fatal error:
The largest charge group contains 267 atoms. The maximum is 32.
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

What should i try to do to circumvent this error.

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