Re: pressure value

From: Brian Radak (
Date: Sun Mar 29 2015 - 15:30:42 CDT

I don't believe NAMD uses the pressure/virial for anything during a
conventional NVT run.

However, in principle, it would be important to have physically sensible
values for your system. For example, if you had an aqueous system very
far from 1 g/mL density, this would likely be apparent as a very large
external pressure. Put another way, ensemble equivalence between NVT and
NpT can most easily be argued when the NVT density is near the NpT average.

My experience is primarily with biological systems, so this may or may
not be relevant for your system.


On 03/29/2015 02:23 PM, Hasan haska wrote:
> Dear All,
> Is it important to see the evolution of pressure (PRESSAVG) when
> checking the equilibrium of system in NVT ensemble ? Should I consider
> pressure in NVT ?
> Thanks.

Brian Radak
Postdoctoral Scholar
Gordon Center for Integrative Science, W323A
Department of Biochemistry & Molecular Biology
University of Chicago
929 E. 57th St.
Chicago, IL 60637-1454
Tel: 773/834-2812

This archive was generated by hypermail 2.1.6 : Thu Dec 31 2015 - 23:21:46 CST