[gmx-users] angle/distance/position restraints in alchemical free energy calculation
minky0710 at gmail.com
Mon Nov 6 08:18:40 CET 2017
I want to apply distance or angle restraints between any atoms of protein
and any atoms of ligand to maintain the initial binding mode of ligand in
the protein when non-bonded interactions entirely turned off.
As described in figure 1 from the article (http
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