From: François Marchand (fmarchand_at_bioc.unizh.ch)
Date: Tue Oct 30 2007 - 14:29:41 CDT
I simulated several systems with NAMD-2.5 (CPT conditions) and I want to
analyze the trajectories with CHARMM, and specifically I would like to reset
the correct cell dimensions.
The problem is that I forgot to set the 'DCDUnitCell' option to 'yes', and
( http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l/4990.html )
the default option in NAMD-2.5 is 'no'.
My question is: are the cell informations coded somewhere in the NAMD-dcd's or
are they definitively lost (what I expect...)?
If yes, how can I recover them in CHARMM format?
I tried 'catdcd' and
(they set the cell dimension to 1.00 for every frame) and numerous CHARMM
scripts, but always unsuccessful thus far!
Thanks in advance for an answer!
-- ________________________________________________ François Marchand Department of Biochemistry, Caflisch Group University of Zurich, Winterthurerstrasse 190 CH-8057 Zuerich / Switzerland Phone +41 1 635 55 59 Fax +41 1 635 68 62
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