From: McGuire, Kelly (mcg05004_at_byui.edu)
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
Biophysics
Department of Physiology and Developmental Biology
Brigham Young University
LSB 3050
Provo, UT 84602
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