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

Åke Sandgren ake.sandgren at hpc2n.umu.se
Thu Nov 12 20:38:32 CET 2009


In src/gmxlib/names.c there is the
const char *eQMmethod_names[eQMmethodNR+1] = {
  "AM1", "PM3", "RHF",
  "UHF", "DFT", "B3LYP", "MP2", "CASSCF","B3LYPLAN",

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?

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.

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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