[gmx-users] atomtype names case INsensitive?

Mark Abraham mark.j.abraham at gmail.com
Thu Jun 20 12:42:26 CEST 2013


On Jun 20, 2013 11:42 AM, "gromacs query" <gromacsquery at gmail.com> wrote:

> Dear All,
> I have a complex A-B (not covalent bonded)
> I want to use oplsaa.ff atom types original for A and all are in .top files
> in which some parameters are changed and I have another directory with
> modified just atomtype names oplsaa.ff files (for B) that is ffbonded.itp,
> ffnopnbonded.itp, atomtypes.atp are modified with all the atomtype names
> with lowercases thinking that it will avoid over riding and mixing of
> parameters (as some of angles and dihedrals are common).
> for example (there are many)
> WARNING 4 [file A.top, line 342]:
>   Overriding Ryckaert-Bell. parameters.
> showing old and new values. The old values are from modified
> oplsaa.ff/ffbonded.itp in which I have already used lowercase atometype
> names.
> Using gmxdump I can see system B is using modified oplsaa.ff. So does this
> mean Gromacs is case insensitive as I get warning even I used lowercase
> letters?
> regards,
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