Re: NPT ensemble with Periodic boundary condition

From: Peter Freddolino (
Date: Tue Oct 24 2006 - 17:30:57 CDT

Hi Dhiraj,
you may want to have a look at the NAMD documentation on pressure
controls (;
you'll note that to have an NPT simulation periodic boundary conditions
are *required*; otherwise there isn't a defined volume to use for
pressure control. It is possible to use NPT for equilibration and NVE
for production runs, which can avoid having a bad volume in your
constant volume simulation.

Dhiraj Srivastava wrote:
> 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

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