[gmx-users] GAMESS-US for Hybrid QM/MM ( gmx-users Digest, Vol 39, Issue 71 )
ggroenh at gwdg.de
Thu Jul 19 09:20:06 CEST 2007
> Hi All
> Is there any way to use gamess-us for Hybrid QM/MM calculation with Gromacs instead of using CPMD, GAMESS-uk or gaussion?
Not yet, but feel free to write the interface code. I can help you link
it all up once an interface code exists. You can either start from
mdlib/qm_gamess.c which is based on calling fortran routines from a
precompiled gamess library, or from qm_gaussian, that uses system calls
to a gamess-us binary after dumping an input file. The routines
write_gaussian_input, read_gaussian_output and call_gaussian can serve
as a base from handling the io and performing the system calls .
With best regards,
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