Re: langevin with waterbox ?

From: Jérôme Hénin (jerome.henin_at_uhp-nancy.fr)
Date: Thu Feb 19 2004 - 11:48:13 CST

> In the tutorial for NAMD, the example involves solvating a protein in a
> waterbox and using Langevin to control temperature and pressure. Is this
> langevin dynamics / molecular dynamics ?

In short : yes, it is Langevin dynamics.

> Can anyone please explain !

The topic is quite broad. I don't think anyone will give you a course on how
to do constant-temperature MD by mail, on this mailing-list. Could you be
more specific on what kind of explanations you want ?
We'll be happy to help.

Cheers,
Jerome

-- 
Jérôme Hénin
Equipe Dynamique des Assemblages Membranaires
Université Henri Poincaré / CNRS    UMR 7565
B.P. 239	54506 Vandoeuvre-lès-Nancy Cedex
Tel : (33) 3 83 68 43 95	Fax : (33) 3 83 68 43 71
http://www.edam.uhp-nancy.fr/

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:37:21 CST