[gmx-users] QM/MM optimization in gromacs/gaussian

[nikolaev at spbau.ru]

Dear all!

I need to perform the QM/MM optimization in the Gromacs/Gaussian
interface. However, I know that in 2015 this was not possible.

The question: is there such an opportunity nowadays (I use gromacs 5.1.2)
and which kind of parameters I need to write in the .mdp file in order to
obtain such an optimization?

Thank you in advance,
Dmitrii