From: Jiali Wang (jwang204_at_binghamton.edu)
Date: Sun Jun 16 2019 - 20:16:49 CDT
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.
colvars writes as follow
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
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