From: Dhiraj Srivastava (dhirajks_at_gmail.com)
Date: Tue Oct 10 2006 - 18:00:52 CDT
i want to equilibrate my system at 300 K but i want to reach that
temperature at three different temperature. I want to first equilibrate my
system at 100 K then at 200 K and finally at 300 K. I am running my
simulation in NVT ensemble. How Can i do that?
I am planning to simply change the LangevinTemp to my desired temperature
before restarting the simulation. do i need to rescale my velocity also or
only setting langevin temp to desired value is enough?
-- Dhiraj Kumar Srivastava Department of Chemistry University of Missouri-Columbia MO, 65211
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 05:19:48 CST