Hi,
I'm not a QM expert myself (Gerrit, comments?), but I'm pretty sure
the main reason is that you cannot either mutate atom types or
decouple interactions gradually in the QM part of the system. Once
this is solved for a pure QM system it should be straightforward to
implement the QM/MM interface of it.
Cheers,
Erik
On May 30, 2007, at 5:30 PM, Robert fiske wrote:
With the original QM/MM implementation, free energy is currently
not possible (yet). From what you report, I guess that also with
the CPMD interface it does not work.
The CPMD interface is mostly plugged into the same setup as the
other QM interfaces, I was able to bypass the error by copying
modifying the free energy else statement to bypass the vdw
calculations for the case of bQMMM true (and generally try to have
that code match the bQMMM case of non free energy runs). But since
my background is Computer Engineering and not chemistry (Chemistry
101 is as far as I got in formal training) I don't really know
what should be done (I assume since as you said it's not
implemented yet although I don't get a run time error that the
results will be off).
Are QM/MM free energy calculations substantially different than MM
calculations, or is it just not implemented because no one has
needed to do QM/MM with free energy yet?
fiske
Gogonea Group
Cleveland State University
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