Open rmatsum836 opened 3 years ago
Merging #454 (9173ce7) into master (b55b416) will not change coverage. The diff coverage is
n/a
.:exclamation: Current head 9173ce7 differs from pull request most recent head e42af3c. Consider uploading reports for the commit e42af3c to get more accurate results
@@ Coverage Diff @@
## master #454 +/- ##
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Coverage 73.87% 73.87%
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Files 17 17
Lines 1849 1849
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Hits 1366 1366
Misses 483 483
Looking at a typed system from LibParGen, the atom type for 466-465-912-900
is:
14.43480 -11.00392 -3.43088 0.00000 0.00000 0.00000
.
For 465-912-900-909
, the dihedral parameters are:
-1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000
There isn't an exact match for these in the gromacs bonded parameters (https://github.com/gromacs/gromacs/blob/master/share/top/oplsaa.ff/ffbonded.itp) but perhaps it's worth testing these parameters out.
PR Summary:
ADOPA is molecule similar to that of L-DOPA (https://en.wikipedia.org/wiki/L-DOPA) (See image below). The atom type for the carbon bonded to the amine group (opls_912) needed to be added to properly atom type the molecule.
Currently the following dihedral parameters are missing:
which corresponds to
C_2-CT-NT-H
andO_2-C_2-CT-NT
. I need to do some further digging to find these dihedral parameters. For this reason, along with lack of unit testing for this molecule, I am opening as a draft right now.PR Checklist