[gmx-users] QMMM free energy

Robert fiske rfiske_ at hotmail.com
Wed May 30 17:30:09 CEST 2007

>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?

Gogonea Group
Cleveland State University

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