Fwd: Question on restraints with MM-GBSA

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Sun Dec 16 2018 - 13:28:47 CST

More explicitly, what I am looking for is a protocol to evaluate the
contribution of restraining in MM-GBSA carried out with namd (I use

---------- Forwarded message ---------
From: Francesco Pietra <chiendarret_at_gmail.com>
Date: Sun, Dec 16, 2018 at 11:47 AM
Subject: Question on restraints with MM-GBSA
To: NAMD <namd-l_at_ks.uiuc.edu>

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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