Run NPT ensemble simulation with sphericalBC?

From: Yinglong Miao (
Date: Fri May 09 2008 - 13:37:04 CDT


It's normal to run NPT ensemble simulation with periodic boundary conditions
(i.e., structure in a periodic water box or truncated octahedron). But is it
physical and implementable (provided in NAMD?) to run NPT simulation for
structure in a water sphere under spherical boundary conditions
(sphericalBC)? Any suggestions will be greatly appreciated!


Yinglong Miao
Ph.D. Candidate
Center for Cell and Virus Theory
Chemistry Department, Indiana University
800 E Kirkwood Ave Room C203A, Bloomington, IN 47405
Tel: 1-812-856-0981

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:49:27 CST