From: Prabhakar Bhimalapuram (prabhakar.bhimalapuram_at_gmail.com)
Date: Fri May 02 2008 - 13:32:22 CDT
I am running a simulation with NAMD, in which I use tclForces module
to calculate a dihedral, which I call 'phi'; using the value of phi
two boolean variables "cond1" and "cond2" are evaluated. Of course the
dynamics is started when the input script processes "run $numsteps"
a) I want to store the configuration (positon and velocites) whenever
"phi" satisfies condition "cond1"
b) I want to break out of the "run" command whenever "phi" satisfies
condition "cond2"; then I want to read a new configuration file and
continue the simulation.
Is calcforces the right palce to do it ? And how do I do it ? I have
looked at both the NAMD user guide and tclForces tutorial, and it is
still not clear to me. I would appreciate any pointers.
Univ. of Chicago
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