From: Jérôme Hénin (jerome.henin_at_uhp-nancy.fr)
Date: Fri Jan 07 2005 - 07:58:12 CST
> What about the Langevin coupling coefficient? So far we have only used
> Langevin dynamics in Stochatic Boundary simulations, so I am a bit confused
> about using it, as a means to controlling the temperature. I have seen
> previous posts on the list giving a value of 1 ps-1 is that a good value,
> or does it restrain the protein to much?
I would say: use the smallest value that keeps your temperature reasonably
constant, to stay close to Newtonian dynamics (at least on short timescales).
If nothing terrible is happening in your system, 0.1 or 0.2 ps-1 might be
-- Jérôme Hénin Equipe de 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/
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