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OpenFFCrystalBenchmarking
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Optimize code
#6
mrshirts
opened
2 years ago
5
Which is the best coordinate system to perform the box cell minimization?
#5
mrshirts
opened
2 years ago
0
Remove Pymol dependencies
#4
mrshirts
opened
2 years ago
0
Make RMSD calculations more robust to jumping crystals across periodic boundaries.
#3
mrshirts
opened
2 years ago
3
Find the minimum side length for cells such that minimization doesn't fail sometimes.
#2
mrshirts
opened
2 years ago
14
Next steps in code development (to be issue-ized after)
#1
mrshirts
closed
2 years ago
1