QM/MM installation

User discussions
1

GROMACS version: 2022.2

I have installed Gromacs without QM/MM. Now I want to try quantum mechanics simulation. Is there anyway to install and integrate QM/MM and CP2K modules with Gromacs without disturbing current installation or do I need to compile Gromacs from scratch?

I tried to follow instruction given in the [Installation guide — GROMACS 2022.3 documentation] but found it very confusing.

Any help will be appreciated.

Thanks

2

Hi,

GROMACS and CP2K should be linked together, so unfortunately new installation is required

1 Like