applying harmonic constraints in cphmd

From: Diship Srivastava (
Date: Fri Nov 19 2021 - 23:29:34 CST

I am currently working on insertion of an antimicrobial peptide (AMP) on
bilayer membrane using constant pH MD. I am trying to constrain the center
of mass of AMP and membrane, while cphmd is active. Since cphmd doesn't
have colvar support and number of atoms during cphmd changes during the
run, both colvars and constraints result in fatal error during the job. How
can I constrain the com under cphmd conditions?

Thanks in advance.

Diship Srivastava
Department of Chemistry
IIT(ISM) - Dhanbad

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