GROMACS version: 2020
Hello,
I want to apply the QM/MM method to my system to study the mechanism of enzymatic reaction. Is it possible to use gaussian 16 with gromacs for this purpose?
Hi,
No gaussian is not supported by the modern versions of GROMACS.
You can search for an old version, like 4.6.5 which used to have some Gaussian support.
But they are no longer supported.