VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Thu Jan 03 2008 - 08:24:07 CST

On Thu, 3 Jan 2008, Sergio Garay wrote:

SG> Hi to all

sergio,

SG> Is there any possibility to obtain the gromacs box size dimensions
SG> from xtc, trr or gro files in VMD? I need to include it as a part of
SG> a Tlc/tk script

yes. it has been working for as long as i can remember. according
to the cvs changelog it appears to be present for more than four
years.

SG> which compute the molecular area in mix bilayers. I have read some older
SG> mails which discuss about a future implementation of this measure, but I
SG> haven't found it yet in VMD 1.8.6.

??? how old were these mails?

molinfo 0 get {a b c alpha beta gamma}

should give you the box dimensions and angles for molecule 0.

cheers,
   axel.

SG> Any suggestion will be appreciated.
SG> 

-- 
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Axel Kohlmeyer   akohlmey_at_cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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