Question on restraints with MM-GBSA

From: Francesco Pietra (
Date: Sun Dec 16 2018 - 04:47:36 CST

Hi all:
With a MM-GBSA simulation for a protein-"smallmolecule"ligand (as to the
binding affinity) is that safe restraining the ligand with colvars
(specifically three r colvars?
Thanks for advice
francesco pietra

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