Modification of Colvar Module Components

From: Alexander Predeus (
Date: Tue Oct 12 2010 - 15:44:20 CDT

Hello All,

I'm trying to implement certain modifications to colvar module that
would allow me to use it in Hamiltonian replica exchange, with one or
two colvars being a biased coordinate.

I'm not an experienced programmer and figuring out relationships
between various colvar-related classes seems quite challenging so

Would someone (briefly) outline the strategy how can one change
(reassign) harmonic bias force constant and/or bias center AT CERTAIN
STEP of the simulation?

I've done similar thing in GlobalMasterTMD successfully, but it gives
me a lot more trouble in case of a general colvar.

Thank you in advance,

- Alex Predeus
Michigan State University

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