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Feature #2691

Feature #2307: Implement MiMiC-based QM/MM functionality in GROMACS

MiMiC needs reference documentation

Added by Mark Abraham about 1 year ago. Updated 12 months ago.

Status:
Closed
Priority:
Normal
Assignee:
-
Category:
core library
Target version:
Difficulty:
uncategorized
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Description

The reference manual needs a description of what the functionality computes, how it interacts with MiMiC. User guide might need what needs to go in the .tpr, how that matches with CPMD, etc.


Related issues

Has duplicate GROMACS - Feature #2780: Add documentation for MiMiC QM/MM interfaceClosed

Associated revisions

Revision c01282f3 (diff)
Added by Viacheslav Bolnykh 12 months ago

Added reference-manual entry for MiMiC

Added the documentation entry describing the way to set up
and run the QM/MM simulation with MiMiC, plus cross references
to install guide and mdp options documentation.

Fixes #2691

Change-Id: Id600c621d24bb41f99b02ddb8bacb175a6bac520

History

#1 Updated by Mark Abraham about 1 year ago

Documentation about what is implemented and how to use it are still needed, Slava

#2 Updated by Mark Abraham 12 months ago

I have reminded Slava and Emiliano again

#3 Updated by Viacheslav Bolnykh 12 months ago

Mark Abraham wrote:

I have reminded Slava and Emiliano again

Sorry, I have not seen notifications about this issue and created another one by accident

#4 Updated by Gerrit Code Review Bot 12 months ago

Gerrit received a related patchset '1' for Issue #2691.
Uploader: Viacheslav Bolnykh ()
Change-Id: gromacs~release-2019~Id600c621d24bb41f99b02ddb8bacb175a6bac520
Gerrit URL: https://gerrit.gromacs.org/8754

#5 Updated by Mark Abraham 12 months ago

  • Has duplicate Feature #2780: Add documentation for MiMiC QM/MM interface added

#6 Updated by Mark Abraham 12 months ago

  • Status changed from New to Fix uploaded

#7 Updated by Viacheslav Bolnykh 12 months ago

  • Status changed from Fix uploaded to Resolved

#8 Updated by Paul Bauer 12 months ago

  • Status changed from Resolved to Closed

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