From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Tue Nov 10 2015 - 04:18:02 CST
Hey Tristan,
I don't think that namd re-reads the tcl forces script everytime. But you
could easily use "source"
to include new code on the fly.
so something like the following may work as expected:
tclForcesScript {
while {1} {
source forcescript.tcl
run 200
}
}
Good luck
Norman Geist
Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im Auftrag
von Tristan Croll
Gesendet: Dienstag, 10. November 2015 10:01
An: namd-l_at_ks.uiuc.edu
Betreff: namd-l: On-the-fly modification of tclforces script?
Hi all,
I'm looking for a way to add some more complex interactions to interactive
MD simulations (e.g. to force a defined group of atoms into a particular
conformation). Preferably I'd like to be able to do this on-the-fly without
having to restart the simulation. Would an approach something like the
following in the NAMD configuration file work?
tclForces on
while {1} {
tclForcesScript forcescript.tcl
run 200
}
.. with forcescript.tcl being modified/replaced as necessary from within
VMD?
Thanks,
Tristan
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