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example files accompanying pdb2pqr

Files containing protein structures tend to become large very quickly and most users of this package will refrain from their installation, particularly on larger clusters.
Package version:1.8-1


This directory contains a basic example of how to use PDB2PQR.

This directory contains the following files:

    1a1p.pdb - The first model of 1A1P from the PDB.
    example.dat - A user-defined forcefield for the missing Amino group.
    README -  This file

1.  Make sure you configure PDB2PQR/compile PropKa before continuing.  This 
    can generally be done by 

    ./configure; make



These are ligands in MOL2 format for various PDB files.  The file naming scheme
is LIG_<PDB ID>.mol2, where <PDB ID> is the ID for the relevant PDB entry.

Files provided by Paul Czodrowski <>.


pdb2pqr (1.8-1) unstable; urgency=low

  [ Andreas Tille ]
  * debian/upstream: Add publication information

  [ Manuel Prinz ]
  * New upstream version. Updated debian/copyright.
  * Updated Standards-Version to 3.9.3. No changes needed.
  * Changed Maintainer to Debian Med team.
  * Pass -fPIC to CXXFLAGS. Thanks to Konstantinos Margaritis for the patch!
    Closes: 654240. LP: 935357.
  * Updat


Please see

# These are notes for the curren


This package was debianized by Steffen Moeller <> on Thu, 20 Dec 2007 16:27:31 +01

Browse inside pdb2pqr-doc_1.8-1_all.deb

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