Re: FEP....

From: Wei Chen (gtg553p_at_mail.gatech.edu)
Date: Fri Nov 11 2005 - 11:28:20 CST

Hi,

Based on my understanding, you can do minimization. Because what you need are
configuration samples under certain lambuda. Keep the same condition (T,P,
lambuda) when you get samples. If I am wrong, anybody corrects me, please.

Wei Chen

Quoting Raul Araya Secchi <arayasecchi_at_hotmail.com>:

> Hello NAMD Users....
>
> Im wondering if anybody knows if one can set up an alchemical FEP
> calculation with a minimization step prior to the equilibration and
> production stage?
>
> Please help....
>
> Raul
>
> _________________________________________________________________
> MSN Amor: busca tu naranja http://latam.msn.com/amor/
>
>

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