[gmx-users] simple question about umbrella pulling
scott.t.milner at gmail.com
Thu Aug 6 22:21:49 CEST 2009
Folks -- Reading Section 7.3.21 "COM pulling" in the GROMACS 4.0
manual, I don't quite see how to specify a nonzero minimum distance
for an umbrella potential. I see that
pull = umbrella
pullgroup0 = ...
pullgroup1 = ...
pull_k1 = ... ; sets the force constant
but I don't see how to set "r0", for an umbrella potential between
group0 and group1 of k1(r-r0)^2. Surely this is possible?
William H. Joyce Professor
The Pennsylvania State University
Department of Chemical Engineering
120 Fenske Laboratory
University Park, PA 16802
smilner at engr.psu.edu
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