primaryodors / primarydock

PrimaryOdors.org molecular docker.
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Pull ligand toward side chains with potential for stronger binding energy. #385

Closed primaryodors closed 8 months ago

primaryodors commented 8 months ago

There is a constant called lmpush that controls motion of ligands away from atom clashes with other molecules. This PR introduces an lmpull constant and code to find energetically favorable interactions that could be increased by moving the ligand closer to another molecule.

primaryodors commented 8 months ago

All tests passing.