Re: simulation in nve ensemble

From: Jerome Henin (
Date: Sat Oct 14 2006 - 10:07:51 CDT

Hi Dhiraj,

> Hi all
> I was searching for how to run simulation in nve ensemble and found
> one post in NAMD mailing list but did not find its reply. so i am again
> asking this question if some one could help me.
> * If in the configuration file I don't define any control of the pressure
> and the temperature, does it mean that it will be the NVE simulation or I
> should precise something special?*
> Since i am applying periodic boundary condition so the volume and number of
> atoms will be constant. only problem will be constant energy. is it
> correct?

That is correct. Now, if no thermostat is specified, NAMD will just integrate
Newtonian equations of motion. Does that answer your question?

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