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Feature #3172

QM/MM Interface with CP2K

Added by Dmitry Morozov 3 months ago. Updated 6 days 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

History

#1 Updated by Dmitry Morozov 6 days 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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