[gmx-developers] New QM/MM interface. In 4.6?

[Shirts, Michael (mrs5pt)]

> I think it is time to restructure the qmmm, as we will then have 6 interfaces:
> gaussian, gamess, mopac, molpro orca and molcas.
> 
> But because of the differences between input/outut of these qm programs, this
> may be complicated.

This sounds like something more appropriate for 5.0 than 4.6 . . .

Best,
~~~~~~~~~~~~
Michael Shirts
Assistant Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu
(434)-243-1821