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Feature #3172

QM/MM Interface with CP2K

Added by Dmitry Morozov 5 months ago. Updated 2 months ago.

Status:
New
Priority:
Normal
Category:
gmxapi
Target version:
Difficulty:
uncategorized
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Description

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

Source:
https://github.com/dmmorozo/gromacs2018-cp2k

Associated revisions

Revision db07ad71 (diff)
Added by Test User 26 days ago

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.

refs #3172

Change-Id: Ia0e3f0571fa467337664bedec2e91a5a008507ca

History

#1 Updated by Dmitry Morozov 2 months ago

The document with requirements and what is supported already by the new QMMM interface:
https://docs.google.com/document/d/1uI9O_3gseDtJn8F3IW0nxMY52XaTCp1KpoydwIoH288

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