slow heating of system

From: Dhiraj Srivastava (
Date: Sun Apr 19 2015 - 00:55:58 CDT

   I am using following script to heat my system after minimization.

for {set i 25} {$i < $temperature} {incr i 25} {
  set tempr $i
  langevinTemp $tempr
  reinitvels $tempr
  run 100}

however namd is showing error if I am setting temperature (set temperature)
anything other than 25. but I guess if I am setting the temperature to 25
K, I suppose I am not going to heat the system.

what mistake I am making and how can I solve it?

thank you for your help.

This archive was generated by hypermail 2.1.6 : Thu Dec 31 2015 - 23:21:49 CST