On-the-fly modification of tclforces script?

From: Tristan Croll (tristan.croll_at_qut.edu.au)
Date: Tue Nov 10 2015 - 03:01:19 CST

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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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