[gmx-users] charge groups

parinald at unsl.edu.ar parinald at unsl.edu.ar
Thu Sep 30 16:02:05 CEST 2004

Thank`s for request:

what do you mean about that I have to add one to those numbers?, where?

if I leave out the energy_groups line in my mdp file, grompp works fine,
but then if I run mdrun appears the same error messaje.
if I have the energy_groups line in my mdp file is the same thing.

> 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.
> ________________________________________________________________________
> 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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