[gmx-developers] single point energy for QM/MM.

Erik Lindahl erik.lindahl at scilifelab.se
Tue Dec 3 16:56:16 CET 2013


On 03 Dec 2013, at 17:50, Berk Hess <hess at kth.se> wrote:
> I hope you need to call this function multiple times, otherwise the 
> setup overhead is going to be enormous.

I guess that might not matter if we compare to the cost of the QM calculation ;-)



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