[gmx-users] atomtype names case INsensitive?
bat.demoulin at gmail.com
Thu Jun 20 13:55:27 CEST 2013
GROMACS is indeed case insensitive when it comes to atomtypes. I had the
same problem a while ago. The simplest way to deal with it is just to add a
letter at the end of your atomtypes.
2013/6/20 Mark Abraham <mark.j.abraham at gmail.com>
> 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
> > in which some parameters are changed and I have another directory with
> > modified just atomtype names oplsaa.ff files (for B) that is
> > 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
> > mean Gromacs is case insensitive as I get warning even I used lowercase
> > letters?
> > regards,
> > --
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