[gmx-users] Re: capabilities of GROMACS interfaced with Gaussian03

Seongeun Yang seongeun at korea.ac.kr
Tue Dec 11 10:09:47 CET 2007

Thanks a lot for your reply.
I admit that my question was a bit vague.
But "in principle" is not what I expected. :-)

What I'm interested in is like this.
Are all the methods of population analysis available in Gaussian03 
is also usable or accessable in the interfaced environment?

To be more specific, is it possible to use all the population analysis keywords,
implemented in Gaussian03, while running QM/MM molecular dynamics simulations?
The answer may be just "yes", but I'd like to be sure.


> 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:
> http://www.mpibpc.mpg.de/groups/grubmueller/start/people/ggroenh/qmmm.html
> In order to give you better advice, please give some more details of
> what you want to do.
> Best,
> Lars

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