Gromacs 2021 + cp2k

User discussions
1

GROMACS version: 2021.2
GROMACS modification: No

Hello GROMACS users and developers.

I have a demand to compile GROMACS 2021.2 with CP2K 9.1. Is this combination supported? If so, how to do it?

I noticed that the cmake variables DGMX_CP2K, DCP2K_DIR and DCP2K_LINKER_FLAGS are available only in the 2022 version.

And from what I understood from Installation guide — GROMACS 2021.6 documentation, the MiMiC interface integration only supports CPMD.

Thank you for your attention.

Best regards.

2

GROMACS - CP2K interface is only working in versions 2022 or later.

3

Thank you.