Add simple finegraining for UA systems - #44
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jennyfothergill wants to merge 6 commits into
Open
jennyfothergill wants to merge 6 commits into
jennyfothergill wants to merge 6 commits into
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mbuild compounds are very slow...
Codecov Report
Additional details and impacted files@@ Coverage Diff @@
## main #44 +/- ##
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- Coverage 94.98% 88.19% -6.80%
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Files 4 4
Lines 399 415 +16
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- Hits 379 366 -13
- Misses 20 49 +29
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fixes #28
I've added some simple fine-graining for united atom systems that doesn't need a mapping. I've tested it on the first frame of one of my UA p3ht trajectories, but it might not work on a more distorted one.