It does not exist, but since gmx is open source, I suggest you give it
a try. I suppose the input/output is similar to gamess-uk? In that
case, have a look at mdlib/qmmm.c and gamess.c. Contact me off list at
ggroenh<>gwdg.de if you need more help.
Gerrit
On Sep 28, 2006, at 3:01 PM, [EMAIL PROTECTED] wrote:
Dear Gromacs users,
I have been using Pcgamess for QM calculations, which is a very fast
(and free) program, and has some QMMM capabilities(but a size limit of
about 1000 atoms ). I just found out that Gromacs now has QMMM
capabilities with CPMD, Gaussian and Gamess(UK). Does any one know
whether a Gromacs-PcGamess QMMM interface is planned? It would be
great for those of us with small research budgets, and who cannot
afford the comercial QM codes.
Pedro
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