From: Subbarao Kanchi (ksubbu85_at_gmail.com)
Date: Tue Nov 25 2014 - 02:08:45 CST
Hi Kevin,
I hope try the fallowing and let us know if you end with same
error.
harmonic {
colvars ProjectionZ
centers 40.0
forceConstant 4.0
targetCenters 40.0
targetNumSteps 1
}
cheers,
Subbarao Kanchi
On Tue, Nov 25, 2014 at 11:40 AM, Kevin C Chan <cchan2242-c_at_my.cityu.edu.hk>
wrote:
> Dear Users,
>
> I just ran into an issue with colvars parameters,
>
> colvars:
> ----------------------------------------------------------------------
> colvars: Collective variables initialized, 1 in total.
> colvars:
> ----------------------------------------------------------------------
> colvars: Initializing a new "harmonic" instance.
> colvars: # name = "harmonic1" [default]
> colvars: # colvars = { ProjectionZ }
> colvars: # outputEnergy = off [default]
> colvars: # forceConstant = 5
> colvars: The force constant for colvar "ProjectionZ" will be rescaled to
> 20 according to the specified width.
> colvars: # centers = { 40 }
> colvars: # targetCenters = { 40 } [default]
> colvars: # targetForceConstant = 0 [default]
> colvars: # outputCenters = on
> colvars: # outputAccumulatedWork = on
> colvars: Tried to initialize a grid on a variable with undefined
> boundaries.
> colvars: If this error message is unclear, try recompiling with
> -DCOLVARS_DEBUG.
> FATAL ERROR: Error in the collective variables module: exiting.
>
> and the relevant input is:
>
> colvar {
> name ProjectionZ
>
> width 0.5
>
> distanceZ {
>
> main {
> atomsFile main.pdb
> atomsCol B
> atomsColValue 1.0
> }
> ref {
> atomsFile ref.pdb
> atomsCol B
> atomsColValue 1.0
> }
> }
> }
>
> harmonic {
> colvars ProjectionZ
> centers 40
> forceConstant 5.0
> outputCenters yes
> outputAccumulatedWork yes
> }
>
> From the Error message, I have no idea what's up.
>
> Thanks in advance,
>
> Kevin
> ukevi_at_gmx.hk
>
>
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