Implementation of TCL script in NAMD .conf file

From: sudipta sinha (sudipta.mml_at_gmail.com)
Date: Sat Jul 05 2008 - 00:18:25 CDT

Hi All,
       I want to do a simulation in such a way that my system minimize 500
steps at every saved frequency time steps. For example , suppose I am
running a simulation of length 1 ns and I am saving the positions in a
dcd files at a frequency 200. I want to minimize my system at each saved
frequency but I don't want to save those informations during minimization
and want only to save the final minimize configuration. Next step of
simulation will run via the 0th minimize step configuration (i,e actual md
step configuration). Is this scheme possible to implemented by TCL. If so,
then how I can implement this scheme? I need your suggestions.

Thanks in advance
sudipta

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:49:37 CST