From: John Stone (johns_at_ks.uiuc.edu)
Date: Wed Aug 18 2010 - 13:38:40 CDT

Knut,
  I think this is a trivial issue with the PQR plugin that I
should be able to fix rapidly.
What platform are you running VMD on currently, Linux?

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu

On Wed, Aug 18, 2010 at 04:11:21PM +0200, Knut Jørgen Bjuland wrote:
> Description of problem:
>
>
> Version-Release number of selected component (if applicable):
> pqr plugin 0.5 and latest vmd alpha.
>
> How reproducible:
> Each time
>
> Steps to Reproduce:
> 1. produce and pqr file with this example
> http://www.poissonboltzmann.org/pdb2pqr/examples/ligand-parameterization#TOC-HIV-1-protease-1HPX-
> 2. use vmd to read the output file
> 3. search for ligand
>
> Actual results:
> The pqr parse is not able to read the ligand right, but the ligand is
> read correctly using the pdb parser.
>
> Expected results:
> I should be able to at leas do resname LIG in VMD.
>
> Additional info:
>
> The files are upload to my web page. The files is the same file but with
> different extension. The mol ligands may also be found her.
>
> http://www.knutjorgen.com/pdb/1HPX.pqr
> http://www.knutjorgen.com/pdb/1HPX.pdb
> http://www.knutjorgen.com/pdb/LIG_1HPX.mol2
>
> Best regards
> Knut J

-- 
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