Re: Multiple Constraints Equilibration

From: Brian Radak (brian.radak_at_gmail.com)
Date: Fri Mar 01 2019 - 11:28:33 CST

To my knowledge the "constraints" keyword is all or none. Depending on your
atom selection, I'm not entirely sure a z-coordinate only restraint on your
ligand would be much different from all coordinates.

You might try a TclBC force on your ligand instead.

HTH,
BKR

On Thu, Feb 28, 2019 at 8:33 PM McGuire, Kelly <mcg05004_at_byui.edu> wrote:

> 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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