Re: Collective variable remains at zero during Umbrella Sampling

From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Mon Jul 10 2017 - 21:46:53 CDT

Hi Hemanth, you mean zero as in :
0.0000000000000000e+00
?

On Mon, Jul 10, 2017 at 12:59 AM, Hemanth Vemuri <
hemanthvemuri1997_at_gmail.com> wrote:

> Hello,
> I am trying to run a harmonic biasing on a collective variable with
> coordNum as its components whose groups are defined using dummyAtom option,
> my collective variable definitions is as follows:
>
>
> colvar {
> name p_water
>
> width 10
>
> lowerboundary 0.0
> upperboundary 110.0
>
> lowerwallconstant 100.0
> upperwallconstant 100.0
>
>
> coordNum {
> group1 {
> dummyAtom (20.0, 0.0, 0.0)
> }
>
> group2 {
> atomNumbersRange 1232-9298
> disableForces off
> }
> cutoff 8
> }
> }
>
> harmonic {
> name z
> colvars penetrated_water
> centers 20
> forceConstant 2000;# 50 * 10^2 = 5000
> }
>
> However when i check the colvars trajectory file the colvar is always at
> zero , is there some thing wrong with my colvars defintion or the harmonic
> restraint definition?
>
> Thanks in advance.
>
> Hemanth Vemuri,
> undergraduate student
> Center for Computational Natural Sciences and Bioinformatics,International
> Institute of Information Technology,
> Gachibowli, Hyderabad 500 032
> Telangana, India
>

-- 
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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