From: Kevin C Chan (cchan2242-c_at_my.cityu.edu.hk)
Date: Tue Nov 25 2014 - 21:03:55 CST
Dear Users,
I am currently using DistanceZ for my colvars definition and everything
goes fine except it does not gives me the value I expect.
I thought DistanceZ was measuring the subtracted vector between the centre
of mass of atoms in the main group and that in the ref group and then
projected it onto the z-axis, in other words only the z component is of the
interest. In my system,
com of main locates at z=40
com of ref locates at z=-55
However the first step (step 0) of colvars.traj gives me -65 for DistanceZ.
As I'm doing the umbrella sampling, it's fine if I change my windows list
according to z=-65 but I'm just curious what DistanceZ was actually
measuring.
Thanks in advance,
Kevin
ukevi_at_gmx.hk <javascript:;>
Follow is the input parameters:
colvar {
name ProjectionZ
width 0.25
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 4.0
}
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