[gmx-users] Fatal error: Force field inconsistency

[svb1 at msstate.edu]

Quoting svb1 at msstate.edu:

>
>
> Hello,
> I had this error while trying to run  a simulation for a small molecule
> without
> 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
> I
> 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
> sense.
> I read in the GROMACS mailing list that including  -norenum with grompp, it
> make
> 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
> [pairs]
> 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
> molecule
> 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,
> but
> I couldn't find the solution for my eventhought we all get the same error.
> Thanks,
> Sandra
>
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