Re: Colvars wall boundaries for CoordNum

From: Giacomo Fiorin (
Date: Thu Jun 08 2017 - 19:42:46 CDT

Hi Wasut, the wall constant for a wall boundary is not rescaled (check the
description of the physical unit):

The rescaling by width^2 is only needed because a harmonic bias can be
defined on multiple variables, with very different units.

Note, however, than in the latest versions you have the ability to define
walls as a separate bias (and also change its force constant umbrella
sampling-style). The current syntax that you are referring to will remain
for backward compatibility.


On Thu, Jun 8, 2017 at 8:27 PM, Wasut Pornpatcharapong <> wrote:

> Hi, I wonder if the actual force constant for CoordNum’s wall boundary is
> obtained from the “ForceConstant” in the colvars configuration file divided
> by the square of the width defined in colvars module for unbiasing usage?
> -Wasut
> Sent from Mail <> for
> Windows 10

Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Contractor, National Institutes of Health, Bethesda, MD

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