From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Wed Mar 30 2011 - 05:04:02 CDT
Hi:
I have found obstacles in trying to use colvars while applying
tcforces (of course to different atoms than those involved in
colvars). I have posted the problem in the last few days, yesterday
more definitely.
Although it may be too early to hope for advice about my question, I
am wondering now whether there may be a general incompatibility
between colvars and tclforces. My aim is to restraint some distances
in the protein and its ligands while applying tcl forces to another
ligand inside the protein. If the combination colvars-tclforces can
not be practicized, is that a different approach to the problem? This
implies that restraining those distances is a sine-qua-non condition
for running a correct MD.
thanks
francesco pietra
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