How to access energies after MD step with Tcl ?

From: Arturas Ziemys (
Date: Wed Sep 05 2007 - 11:30:31 CDT


I'm writing some Tcl script (Tcl Forces) and I need energy
(TOTAL,KINETIC,...) of the step.

I checked Replica Exchange scripting and found that TOTAL, etc. are
accessed through:

   proc save_callback {labels values} {
     global saved_labels saved_values
     set saved_labels $labels
     set saved_values $values
   callback save_callback

   proc save_array {} {
     global saved_labels saved_values saved_array
     foreach label $saved_labels value $saved_values {
       set saved_array($label) $value
replica_eval TEMP {expr $saved_array(TEMP)}
replica_eval POTENTIAL {expr $saved_array(TOTAL) - $saved_array(KINETIC)}

Will it work from a regular Tcl Force script ? How to access the energies ?


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