Namd water density

Date: Mon Sep 22 2008 - 21:36:11 CDT

I am running a simulation of a water box using Nose-Hoover
Langeving piston pressure control. I have averaged the
simulation box volume from the output file and calculated the
density. The density is 0.351 e/A^3. It should be 0.334
e/A^3. I am attaching my configuration file. Any ideas as to
what is going wrong will be appreciated.



This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:49:51 CST