From: Brian Radak (brian.radak.accts_at_gmail.com)
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 ?
-- 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 email: radak_at_uchicago.edu
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