VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Tue Nov 07 2006 - 17:05:14 CST

Hi,
  I've posted a new test version of VMD 1.8.6 which implements Axel's
patch to allow CRYST1 record parsing for PQR files. It's available in
the VMD Public project on BioCoRE, accessible via instructions posted here:
  http://www.ks.uiuc.edu/Research/vmd/alpha/

  John Stone
  vmd_at_ks.uiuc.edu

On Mon, Oct 30, 2006 at 11:54:13AM -0500, Axel Kohlmeyer wrote:
> 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
> =======================================================================
> If you make something idiot-proof, the universe creates a better idiot. 

-- 
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