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

nikolaev at spbau.ru nikolaev at spbau.ru
Thu Mar 1 10:52:50 CET 2018

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,

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