[gmx-users] Fatal error: Force field inconsistency: 1-4 interaction (fwd)

[Markus O Kaukonen]

Dear All,

If somebody is interested I answer here my own questions:

>>Got message with 'mdrun' (pdb2gmx and grompp where fine, no warnings)
>>>Fatal error: Force field inconsistency: 1-4 interaction parameters for
>>>atoms 11-14 not the same as for other atoms with the same atom type

>>1) What does this mean?
It means that definitions in ffgmx2nb.itp (here ffgmx2 force field)
for a given pair of atom types in sections
>[ nonbond_params ]
and
>[ pairtypes ] ; THESE ARE 1-4 INTERACTIONS
do not match with each other.

>>2) Could somebody check whether the index numbering in the error message
>>   above starts from 1 for both
>>   atoms (here 11 and 14) or does it start from 0 or be a mixture of
>>   those?

Indexes in the error message
>Fatal error: Force field inconsistency: 1-4 interaction parameters for
>atoms 11-14 not the same as for other atoms with the same atom type
do NOT refer to indexes in topol.top file
but instead (in this case) to atoms 12 and 15 in the topology file.

Please correct if I got it wrong, Best wishes, Markus

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