[gmx-users] Fatal error: Force field inconsistency
svb1 at msstate.edu
svb1 at msstate.edu
Wed Sep 13 19:41:21 CEST 2006
Quoting svb1 at msstate.edu:
> I had this error while trying to run a simulation for a small molecule
> water and bilayer, I have included in the topol.top its parameters taken from
> OPLS and its topology, since I did not created the topology with the pdb2gmx
> did not included the ffoplsa.itp in the topol, however after grompp -norenum
> debug, and mdrun I got the following message
> Fatal error: Force field inconsistency: 1-4 interaction parameters for
> atoms 9-10 not the same as for other atoms with the same atom type.
> I already checked the [pairs] and found that for the same type of atoms the
> parameters are the same . so why is giving me this error?. It doesn't make
> I read in the GROMACS mailing list that including -norenum with grompp, it
> work but it did not, so what I did was to commented out the 9-10 pair
> interaction from [pairs], but still the same error, then I comented out
> and all the 1-4 interactions defined in [pairs] in my molecule.itp, and after
> grompp and mdrun the system did not complain.
> The thing is that now it is calculating the 1-4 interactions from the
> parameters in molecule.itp [which has the parameters and topology], with :[
> defaults ]
> ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
> 1 1 yes 1.0 0.5
> because the explicit [pairs ] were comented out due to the Fatal error: Force
> field inconsistency.
> Can somebody give an advice, some people had this problem posted on the web,
> I couldn't find the solution for my eventhought we all get the same error.
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