[gmx-developers] New QM/MM interface. In 4.6?
Shirts, Michael (mrs5pt)
mrs5pt at eservices.virginia.edu
Wed Feb 15 15:35:48 CET 2012
> 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 . . .
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu
More information about the gromacs.org_gmx-developers