Re: variable force constant

From: Aron Broom (
Date: Thu Jul 10 2014 - 13:00:32 CDT

each replica in umbrella sampling it its own simulation, and should have
its own config files (most importantly, its own colvars file). So then you
just write a quick bash or python script to generate all of those for each
replica, and have each replica housed in its own directory (which you want
anyway so avoid confusion and potential file overwrites).

On Thu, Jul 10, 2014 at 1:34 PM, Lu Hong <> wrote:

> Hi All,
> I am trying to implement an umbrella sampling simulation with a harmonic
> force constant that is unique to each replica. However, by perusing the
> user manual I do not see any parameter that can be set to do so, nor does
> it seem like a quick modification of the software configuration files can
> do the trick. Does anyone has some idea of how a variable force constant
> can be implemented? Thank you.
> Best,
> Lu

Aron Broom M.Sc
PhD Student
Department of Chemistry
University of Waterloo

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