Re: colvar setting, targetcenters not working

From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Mon Jun 17 2019 - 04:21:44 CDT

Hi Jiali,

We need more information to understand this:
1) what version of Colvars are you using?
2) you need to remove the options you use that specifically disable
valuable debug output:
  outputAppliedForce off
  outputCenters no

And then the trajectory file will tell you exactly what is happening.

Best,
Jerome

On Mon, 17 Jun 2019 at 03:21, Jiali Wang <jwang204_at_binghamton.edu> wrote:

> HI everyone,
> when I am setting colvar to sampling a ion passway, I expect to got a
> continued passway, in 50000 steps. and then creating several windows based
> on this coarse MD trajectory.
> But somehow, the targetcenter is not working, could you please help me
> with this? The simulation only recoginze "center" and use 26.8 as target
> distance to apply harmonic force.
>
> Thank you!
> jiali
>
> colvars writes as follow
> harmonic {
> name lenpot
> colvars length
> forceConstant 8 # in kcal/mol/A^2
>
> centers 26.8 # go from 25 Angstrom RMSD...
> targetCenters 5.0 # ... to 1 Angstrom
> targetNumSteps 500000 # in 500000 MD steps
>
> outputCenters no
>
>

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