[gmx-users] ORCA Gromacs QM/MM geometry optimization

Jim-Martin Bachmann j_bach04 at uni-muenster.de
Wed Mar 22 11:43:21 CET 2017


I compiled gromacs with orca support and am now able to run QM/MM 

Is it still true, that geometry optimization is not supported? As I see 
it, only md is possible. Is there a way to optimize a geometry with 
gromacs at qm/mm level?

More information about the gromacs.org_gmx-users mailing list