From: Kevin C Chan (cchan2242-c_at_my.cityu.edu.hk)
Date: Tue Nov 25 2014 - 00:10:05 CST
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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