Feature #2691
Feature #2307: Implement MiMiC-based QM/MM functionality in GROMACS
MiMiC needs reference documentation
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
Associated revisions
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 (bolnykh@gmail.com)
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
Applied in changeset c01282f3e2a587f131dca0bda867111ab42817e7.
#8 Updated by Paul Bauer 12 months ago
- Status changed from Resolved to Closed
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