Get notifications on updates for this project. Get the SourceForge newsletter. Get newsletters and notices that include site news, special offers and exclusive discounts about IT products & services. How about using the APBS plugin? in the APBS pymol plugin. Select: "Choose Externally generated PQR". Or use this: python pdb2pqr.py --ff=AMBER --with-ph=5 As far as I know, pdb2pqr, uses PROPKA 1.0 to get the pKa. There has been a large development to PROPKA since then. Version 3.1 is available at homepage: PyMOL, a cross‐platform molecular graphics tool, has been widely used for three‐dimensional (3D) visualization of proteins, nucleic acids, small molecules, electron densities, surfaces, and trajectories. It is also capable of editing molecules, ray tracing, and making movies. This Python‐based software, alongside many Python plugin tools, has been developed to enhance its utilities and The APBS Electrostatics Plugin integrates the APBS software package into PyMOL. Its primary purpose is electrostatic surface visualization. It superseedes the APBS Tool2.1 plugin. New in Incentive PyMOL 2.0 APBS Plugins for PyMOL. APBS Electrostatics Plugin, included in Incentive PyMOL 2.0; APBS Tools 2.1, based on the original version by Michael Lerner.; Both plugins make it possible to run APBS from within PyMOL, and then display the results as a color-coded electrostatic surface (units /) in the molecular display window (as with the image to the right).
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