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

[Mark Abraham]

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...

> I hope I'm making sense here.
> 
> I'm trying to get the gromacs 4.0.5 / gamess-uk 8.0 interface to work.
> But the current interface by Huub van dam isn't 100% working yet and i
> need this to work asap.

Mark