Torsion space optimization (WIP) - Githubissues

uw-ipd / tmol

TMol

Apache License 2.0

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Torsion space optimization (WIP) #295

Open fdimaio opened 5 months ago

fdimaio commented 5 months ago

Adds an initial torsion space minimization module.

Tasks remaining:

[ ] Convert KinForest generation to run on GPU
[ ] Add proper parsing of individual chains