QM/MM Interface with CP2K
Initial version of Gromacs - CP2K communication routines implemented in the Gromacs 2018.5
It will be refactored into the new MdModule targeted for Gromacs 2021
Save excluded non-bonded interactions in .tpr file
The intermolecularExclusionGroup of the molecular topology (mtop) has
not been saved in the tpr file before, which lead to the unexpected
behviour that an mtop as set up in grompp was not available in the same
state when the simulation was started.
Excluding non-bonded interactions of a group with the rest of the system
is currently needed for the QM/MM implementation. This change will allow
to complete system setup for simulations that need to exclude non-bonded
interactions at grompp time instead when starting the simulation.
#1 Updated by Dmitry Morozov 6 months ago
The document with requirements and what is supported already by the new QMMM interface: