Re: xsc information in the dcd file?

From: Jérôme Hénin (jerome.henin_at_uhp-nancy.fr)
Date: Wed Dec 15 2004 - 12:22:39 CST

Hello Gianluca,

Currently, the PBC data is written into the DCD if and only if you use the
DCDunitCell option of NAMD. Recently, I talked with Jim about the idea of
making this the default behavior in future versions of NAMD.

Jerome

Le mercredi 15 Décembre 2004 17:57, Gianluca Interlandi a écrit :
> Dear all,
>
> I know that the size of the box is written into the file ".xsc". Is this
> information also written into the dcd-trajectory?
>
> I need to know this because I want to calculate the number of hydrogen
> bonds between protein and water and in many frames the protein is half
> outside of the box.
>
> Many thanks,
>
> Gianluca

-- 
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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