From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Wed Feb 13 2019 - 12:19:47 CST
Hello Udaya, the harmonic potential used in Colvars is defined here:
and it is misleading to look in other parts of the NAMD documentation.
For example, consider the "harmonic" potential used in e.g. constraints AKA
position restraints, which are discussed in this thread:
The "harmonic" potential (note the quote) without the 1/2 is a tradition
inherited from CHARMM (both the program and the force field). For obvious
reasons, parts of NAMD that require compatibility with CHARMM must follow
Apart from the scaling by width (which obviously does not affect you with a
width of 1), the standard definition of the harmonic potential is 1/2 k x^2.
On Wed, Feb 13, 2019 at 1:09 PM Udaya Dahal <dahal.udaya_at_gmail.com> wrote:
> I am using colvar module for running umbrella sampling (1D) with window
> width of 1A and a force constant (1 kCal/mol). Since, NAMD defines energy
> as (k x^2) to rescale the force constant (as can be seen in log file by
> modifying the width of the window) but in case of WHAM ( by Grossfield) ,
> the energy is defined as 1/2 k x^2. I am wondering if I need to use
> different force-constant to match the exact value used in simulation -- in
> my case 2kCal/mol/A^2 while doing the free energy calculation.
> I would like to point out that I am getting exactly double the value of
> the free energy when I doubled the force constant.
> I appreciate your help.
> Best Regards,
> Udaya Dahal
-- Giacomo Fiorin Associate Professor of Research, Temple University, Philadelphia, PA Contractor, National Institutes of Health, Bethesda, MD http://goo.gl/Q3TBQU https://github.com/giacomofiorin
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