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

[Erik Lindahl]

Hi,

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 ;-)

Cheers,

Erik