Multiple Constraints Equilibration

From: McGuire, Kelly (
Date: Thu Feb 28 2019 - 19:30:52 CST

Is it possible to have multiple harmonic constraints during equilibration? I would like to constrain the XYZ coordinates of my protein, but only constrain Z for my ligand. Right now I use the code below, but not exactly sure how to modify it so that only the z-coordinates for the ligand are constrained. I found selectConstrZ, but it's not very specific in only certain atoms can have this applied and not others.

constraints on
consref Minimization_restraints.pdb
conskfile Minimization_restraints.pdb
constraintScaling 2
consexp 2
conskcol B

Kelly L. McGuire

PhD Candidate


Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

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