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<!DOCTYPE html>
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<h1 class="title"><a href="posts/pdbcat.html">PDBCat</a></h1>
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<time class="timeago" datetime="2013-03-04T00:00:00+01:00">2013-03-04 00:00</time>
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<p>PDBCat can be used to manipulate and process PDB files using commonly available tools such as Perl, awk, etc.</p>
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<h1 class="title"><a href="posts/pdynamo.html">pDynamo</a></h1>
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<time class="timeago" datetime="2013-03-04T00:00:00+01:00">2013-03-04 00:00</time>
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<p>pDynamo is an open source program library that has been designed for the simulation of molecular systems using quantum chemical (QC), molecular mechanical (MM) and hybrid QC/MM potential energy functions.</p>
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<h1 class="title"><a href="posts/perl-chemistry-modules.html">Perl Chemistry Modules</a></h1>
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<time class="timeago" datetime="2013-03-04T00:00:00+01:00">2013-03-04 00:00</time>
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<p>Perl extensions for working with chemical information, for example SMILES strings, molecular file formats, creation of VRML files, conversion to internal coordinates. See also PerlMol.</p>
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<h1 class="title"><a href="posts/piny_md.html">PINY_MD</a></h1>
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<time class="timeago" datetime="2013-03-04T00:00:00+01:00">2013-03-04 00:00</time>
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<p>PINY_MD is capable of performing a wide variety of molecular dynamics, electronic structure, and geometry optimization calculations. Such capabilities include force-field based simulations on system ranging in complexity from simple molecular liquids and crystals to large biomolecular systems. In addition, PINY_MD can perform ab initio molecular dynamics and geometry optimization using plane-wave based generalized gradient (GGA) density functional based representations of the electronic structure combined with the Car-Parrinello propagation scheme.</p>
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<h1 class="title"><a href="posts/platon.html">PLATON</a></h1>
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<p>PLATON is a versatile SHELX97 compatible multipurpose crystallographic tool. Most PLATON features complement those available in the excellent and widely distributed SHELX97 package for crystal structure determination and refinement.</p>
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<h1 class="title"><a href="posts/polyrate.html">POLYRATE</a></h1>
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<p>POLYRATE is a computer program for the calculation of chemical reaction rates of polyatomic species (and also atoms and diatoms as special cases).</p>
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<h1 class="title"><a href="posts/povchem.html">PovChem</a></h1>
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<time class="timeago" datetime="2013-03-04T00:00:00+01:00">2013-03-04 00:00</time>
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<p>PovChem is a chemical visualisation and illustration program with a graphic interface. It takes molecules in the PDB format, lets you to set up a picture with fine control over details of the illustration, then exports the picture in POV-Ray format (high-quality images).</p>
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<h1 class="title"><a href="posts/pqs-ab-initio-module.html">PQS Ab Initio Module</a></h1>
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<p>PQS (Parallel Quantum Solutions) Ab Initio Module is a comprehensive program for electronic structure calculations. All major ab initio functionality is fully parallel.</p>
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<h1 class="title"><a href="posts/protofit.html">ProtoFit</a></h1>
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<p>ProtoFit is a tool for optimization of surface protonation models from acid-base titration data. Although ProtoFit is designed with the analysis of the proton buffering behavior of surfaces in mind, it can be used equally well for other substances such as a dissolved acids that reversibly exchanges protons with water.</p>
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<h1 class="title"><a href="posts/pwscf.html">PWscf</a></h1>
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<p>PWscf (Plane-Wave Self-Consistent Field) is a set of programs for electronic structure calculations within Density-Functional Theory and Density-Functional Perturbation Theory, using a Plane-Wave basis set and pseudopotentials.</p>
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