Closed rmatsum836 closed 3 years ago
Merging #383 (4f595e2) into master (2db95ac) will not change coverage. The diff coverage is
n/a
.
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## master #383 +/- ##
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Coverage 71.28% 71.28%
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Files 16 16
Lines 1508 1508
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Hits 1075 1075
Misses 433 433
PR Summary:
This PR adds a SMARTS string definition for the lithium cation,
opls_406
. Looking at the gromacs documentation, I don't see the reference for this atom type: https://github.com/gromacs/gromacs/blob/master/share/top/oplsaa.ff/atomtypes.atp#L425. I'll try to keep looking so I can add a DOI for it.Test files for the lithium cation have also been added into the
opls_validation
folder andtest_opls.py
has been run to add the molecule to the list of implemented OPLS molecules. When I ran this, additional molecules were added to the txt file. Perhaps these molecules weren't added in their respective PRs?PR Checklist