[gmx-developers] Question about the QM/MM methods

Ake Sandgren ake.sandgren at hpc2n.umu.se
Fri Nov 13 08:04:27 CET 2009

On Fri, 2009-11-13 at 10:56 +1100, Mark Abraham wrote:
> Åke Sandgren wrote:
> > Hi!
> > 
> > In src/gmxlib/names.c there is the
> > const char *eQMmethod_names[eQMmethodNR+1] = {
> >   "AM1", "PM3", "RHF",
> >   "UHF", "DFT", "B3LYP", "MP2", "CASSCF","B3LYPLAN",
> >   "DIRECT", NULL
> > };
> > 
> > Can someone of you translate that to gamess-uk lingo?
> > I.e. what is expected of gamess-uk for the various gromacs inputs that
> > correspond to those?
> src/mdlib/qm_gamess.c is probably your best source of information...

That's just the point. The input file that qm_gamess.c is writing is
currently incorrect from a gamess point of view in some cases.

So what I'd like to know is what gromacs expects to happen from a qm/mm
point of view when those methods are requested by the users

I.e. for DFT, is it ok to just use gamess-uk's default or should it be
more specific and so on.

Or in other words is the gaussian or mopac interface known to be working
well. If so then one should be able to work out what to generate in the
gamess-uk case from that info. Although that is a bit hard since one
would have to understand those two also...

Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden
Internet: ake at hpc2n.umu.se   Phone: +46 90 7866134 Fax: +46 90 7866126
Mobile: +46 70 7716134 WWW: http://www.hpc2n.umu.se

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