From: Jérôme Hénin (jerome.henin_at_uhp-nancy.fr)
Date: Tue Feb 01 2005 - 13:14:05 CST
Wei Chen,
Have a look at this previous post:
http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l/0746.html
I am preparing an updated version of the tutorial, using psfgen. I will post
it to the list when it is ready.
Jerome
Le mardi 01 Février 2005 18:15, Wei Chen a écrit :
> Hi,
>
> I am studying the binding affinity between two protein molecules. Now I
> want to mutate one residue in one molecule and calculate the free energy
> difference between the wild type one and the mutant. I have looked at "the
> tutorial to set up ...". But I still don't know how to get the psf_file for
> hybrid molecule using psfgen before I do any exclusion definition.
>
> Because I have only NAMD. Could I do exclusion definition by hand?
>
> Thank you!
>
> Wei Chen
>
> --
-- Jérôme Hénin Equipe de Dynamique des Assemblages Membranaires Université Henri Poincaré / CNRS Tel : (33) 3 83 68 43 95 Fax : (33) 3 83 68 43 71 http://www.edam.uhp-nancy.fr/
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