VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Mon Oct 30 2006 - 10:54:13 CST

On Mon, 30 Oct 2006, Bob Johnson wrote:

BJ> Hello everyone,
BJ> A PQR file is basically a PDB file with the atomic charge and radius in the last
BJ> two columns. Is there any way to obtain the box information from the PQR file
BJ> within VMD? For example, "molinfo top get a" returns 0 even though this box
BJ> dimension is defined in the PQR file (using the normal PDB syntax). It seems
BJ> like this information is just ignored by VMD. Is there any way to get VMD to
BJ> recognize it?

yep. we have to hack the pqr reader plugin. should be rather
straightforward, though...

axel.

BJ> Thanks,
BJ> Bob
BJ> 

-- 
=======================================================================
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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If you make something idiot-proof, the universe creates a better idiot.