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Computational chemistry: Difference between revisions
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*[http://www.cmbi.ru.nl/molden/ Molden], a visualization tool for use in conjunction with GAMESS, Gaussian and other applications. | *[http://www.cmbi.ru.nl/molden/ Molden], a visualization tool for use in conjunction with GAMESS, Gaussian and other applications. | ||
*[[Visualization#VMD|VMD]], an open-source molecular visualization program for displaying, animating, and analyzing large biomolecular systems in 3D. | *[[Visualization#VMD|VMD]], an open-source molecular visualization program for displaying, animating, and analyzing large biomolecular systems in 3D. | ||
*[[Visualization#VisIt|VisIt]], a general-purpose 3D visualization tool ( | *[[Visualization#VisIt|VisIt]], a general-purpose 3D visualization tool (a [https://wci.llnl.gov/simulation/computer-codes/visit/gallery gallery] presents examples from chemistry). | ||
See [[Visualization]] for more about producing visualizations on Compute Canada clusters. | See [[Visualization]] for more about producing visualizations on Compute Canada clusters. | ||
==== | ==== Other tools ==== <!--T:7--> | ||
* [https://github.com/SebWouters/CheMPS2 CheMPS2], a "library which contains a spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry." | * [https://github.com/SebWouters/CheMPS2 CheMPS2], a "library which contains a spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry." | ||
* [http://www.tddft.org/programs/octopus/wiki/index.php/Libxc Libxc], a library | * [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." | ||
* [http://openbabel.org OpenBabel], 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." | * [http://openbabel.org OpenBabel], 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." | ||