AW: On-the-fly modification of tclforces script?

From: Norman Geist (
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: [] Im Auftrag
von Tristan Croll
Gesendet: Dienstag, 10. November 2015 10:01
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





This archive was generated by hypermail 2.1.6 : Tue Dec 27 2016 - 23:21:31 CST