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GHeinzelmann / BAT.py

The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RBFE) calculations on protein-ligand systems, compatible with the AMBER and OpenMM simulation packages.
MIT License
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Remove hydrogens #18

Closed GHeinzelmann closed 3 years ago

GHeinzelmann commented 3 years ago

Check for removal of hydrogens when using babel on crystal structure

GHeinzelmann commented 3 years ago

Hydrogens already removed in the prep-crystal.tcl script