NPT ensemble with Periodic boundary condition

From: Dhiraj Srivastava (
Date: Tue Oct 24 2006 - 17:07:38 CDT

Hi all
       can i use periodic boundary condition when i am running my simulation
in NPT ensemble? if not then how could i set grid size for PME
calculation? and also could i equilibrate my system in NPT ensemble and run
my simulation in NVE ensemble after equilibration?

thanks for help.

Dhiraj Kumar Srivastava
Department of Chemistry
University of Missouri-Columbia
MO, 65211
Ph. no. 001-573-639-0153

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:44:06 CST