[gmx-users] atomtype names case INsensitive?

[gromacs query]

Thanks Mark and Baptiste, yes its case insensitive for atomtype names. I
have changed all names and its working now :-)

regards,


On Thu, Jun 20, 2013 at 2:55 PM, Baptiste Demoulin
<bat.demoulin at gmail.com>wrote:

> Hi,
>
> 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>
>
> > Probably
> >
> > Mark
> > 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,
> > > --
> > > gmx-users mailing list    gmx-users at gromacs.org
> > > http://lists.gromacs.org/mailman/listinfo/gmx-users
> > > * Please search the archive at
> > > http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> > > * Please don't post (un)subscribe requests to the list. Use the
> > > www interface or send it to gmx-users-request at gromacs.org.
> > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> > >
> > --
> > gmx-users mailing list    gmx-users at gromacs.org
> > http://lists.gromacs.org/mailman/listinfo/gmx-users
> > * Please search the archive at
> > http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> > * Please don't post (un)subscribe requests to the list. Use the
> > www interface or send it to gmx-users-request at gromacs.org.
> > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> >
> --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> * Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>