[gmx-users] charge groups

David spoel at xray.bmc.uu.se
Thu Sep 30 07:48:59 CEST 2004

On Thu, 2004-09-30 at 00:17, parinald at unsl.edu.ar wrote:
> Hi all, and thank you David:
>                            after defined all of charge groups in the .mdp
> file, I run grompp and it works, then I try to
> execute mdrun, but the following error messaje
> appears:
> Fatal error: Force field inconsistency: 1-4 interaction parameters for
> atoms 2-0 not the same as for other atoms with the same atom type.
> I check the topology file (converted) many times but I don`t find anything
> (there is no atom 0, in fact).
You will have to add one to those numbers in that case, sorry for being
inconsistent there...

Are you saying that if you leave out the energy_groups line in your mdp
file that it all works nicely, but that you get this error when you have
the energy_groups??

David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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