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