Re: FEP in vacuum

From: Jérôme Hénin (jerome.henin_at_uhp-nancy.fr)
Date: Fri Mar 10 2006 - 11:36:03 CST

Raul,

Have you tried comparing temperature fluctuations in a standard MD simulation
with those you observe in the FEP run?

Jerome

Le Vendredi 10 Mars 2006 15:48, Raul Araya Secchi a écrit :
> Hi all NAMD users....
>
> Im performing some alchemical FEP calculations in vacumm, but I have som
> cuetsions:
> What kind of temperature control or coupling should I use?
> Langevin, and increased damping coefficient?
> Temperature coupling?
> temperature rescalling?
> The problem is that the temperature seems to fluctuate too much when
> running the fep, should I force it to equilibrium?
>
> Thanks
> Raul Araya
> CGB. U.Catolica
> Chile
>
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-- 
Jérôme Hénin
Equipe de Dynamique des Assemblages Membranaires
Université Henri Poincaré / CNRS
Tel : (33) 3 83 68 43 91        Fax : (33) 3 83 68 43 87
http://www.edam.uhp-nancy.fr/

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