From: JC Gumbart (gumbart_at_ks.uiuc.edu)
Date: Sat Sep 30 2006 - 09:20:47 CDT
SMD with a velocity of zero and a vector of (0,0,1) will do this.
From: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] On Behalf
Of Doug Moby
Sent: Saturday, September 30, 2006 8:37 AM
Subject: namd-l: Constraining a molecule and measuring the corresponding
I would like to run a NAMD simulation in which I constrain the z-component
center-of-mass of a molecule at a specified value, and I would like to know
how much force
is required to maintain that constraint at each time step.
I know how to constrain the z-component of the center-of-mass, but does
anybody know how to
report the corresponding z-component of the constraint force vector at each
I looked through the tclForces section of the user guide but did not find
what I'm looking for.
Many Thanks for your thoughts and help!
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