[gmx-users] capabilities of GROMACS interfaced with Gaussian03

Lars Schaefer Lars.Schaefer at mpi-bpc.mpg.de
Mon Dec 10 17:24:31 CET 2007


Seongeun Yang wrote:

> Hello all,
> I have a question on the capabilities of GROMACS interfaced with
> Gaussian03.
> Is the interfaced GROMACS able to do everything that Gaussian03 does
> on its own?

I am not 100% sure what you mean with "do everything that Gaussian03
does on its own", but the answer is: in principle yes.
GROMACS calls G03 externally. Not all QM methods available on G03 work
with QMMM. List:


In order to give you better advice, please give some more details of
what you want to do.


> I don't see any tips to get an answer on this in the manual.
> If everything is possible with the interfaced GROMACS, then it is good.
> But please let me know if there is something which is not supported in
> the interfaced GROMACS, if any.
> Thanks.
> Seongeun
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