Re: Umbrella sampling of 2 CNT's taking distance as collective variable

From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Wed Jun 01 2016 - 05:07:50 CDT

Without any details about your system, and in particular periodic boundary
conditions, it is impossible to answer your question.

Giacomo
On Jun 1, 2016 2:17 AM, "Kashish Punjani" <kashish1102_at_gmail.com> wrote:

> This is my colvars file
> colvarsTrajFrequency 200
>
> colvar {
> name colvar_dist
> distance {
> group1 {
> atomNumbersRange 1-143
> #atomNumbers {3}
> }
> group2 {
> atomNumbersRange 1807-1949
> #atomNumbers {1810}
> }
> }
> }
>
> harmonic {
> name potential
> colvars colvar_dist
> centers 20.0
> targetCenters 18.0 16.0 14.0 12.0 10.0
> targetNumStages 5
> targetNumSteps 10000
> forceConstant 100.0
> }
>
> but in colvars.traj it is not reaching all the targetCenters. It just
> reaches 18.0
> Please help.
>
> Thanks
>

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