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Computational chemistry: Difference between revisions
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* [http://www.tddft.org/programs/octopus/wiki/index.php/Libxc Libxc], a library used in density-functional models. | * [http://www.tddft.org/programs/octopus/wiki/index.php/Libxc Libxc], a library used in density-functional models. | ||
* [http://open3dqsar.sourceforge.net/?Home Open3DQSAR], a "tool aimed at pharmacophore exploration by high-throughput chemometric analysis of molecular interaction fields." | * [http://open3dqsar.sourceforge.net/?Home Open3DQSAR], a "tool aimed at pharmacophore exploration by high-throughput chemometric analysis of molecular interaction fields." | ||
* [ | * [[Open Babel]], a set of tools to enable one "to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas." | ||
* [https://pcmsolver.readthedocs.org PCMSolver], a tool for code development related to the Polarizable Continuum Model. Some applications listed above offer built-in capabilities related to the PCM. | * [https://pcmsolver.readthedocs.org PCMSolver], a tool for code development related to the Polarizable Continuum Model. Some applications listed above offer built-in capabilities related to the PCM. | ||
* [https://github.com/atztogo/spglib Spglib], a library for development relating to the symmetry of crystals. | * [https://github.com/atztogo/spglib Spglib], a library for development relating to the symmetry of crystals. | ||
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