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Computational chemistry: Difference between revisions
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Molecular mechanics methods are nevertheless extremely useful in the study of biological systems. Please see the [[Biomolecular simulation]] page for a discussion of the resources relevant to this area of research. The remainder of this page is intended as a survey of the resources available for high-accuracy computational chemistry, but bear in mind that the distinction is artificial and many tools are applicable to both biological and non-biological systems. | Molecular mechanics methods are nevertheless extremely useful in the study of biological systems. Please see the [[Biomolecular simulation]] page for a discussion of the resources relevant to this area of research. The remainder of this page is intended as a survey of the resources available for high-accuracy computational chemistry, but bear in mind that the distinction is artificial and many tools are applicable to both biological and non-biological systems. | ||
=== | === Notes on installed software === | ||
<span style="color:red">TO DO:</span> Reorganize this list thematically, e.g. separate applications from libraries. Add annotations about intended purposes. | |||
* [[Abinit]] | * [[Abinit]] | ||
* [https://github.com/SebWouters/CheMPS2 CheMPS2] | * [https://github.com/SebWouters/CheMPS2 CheMPS2] | ||
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* [http://cpmd.org CPMD] | * [http://cpmd.org CPMD] | ||
* [http://www.demon-software.com/public_html/index.html deMon] | * [http://www.demon-software.com/public_html/index.html deMon] | ||
* ... | * [http://www.msg.chem.iastate.edu/gamess/index.html GAMESS-US] | ||
* [[Gaussian]], available only at [[Graham]] | |||
* [https://openkim.org/ OpenKIM] | |||
* [http://www.tddft.org/programs/octopus/wiki/index.php/Libxc Libxc], a code library for development of density-functional models. | |||
* [http://www.cmbi.ru.nl/molden/ Molden], a visualization tool for use in conjunction with GAMESS, Gaussian, & others. | |||
* [http://www.nwchem-sw.org NWChem] | |||
* [http://open3dqsar.sourceforge.net/?Home Open3DQSAR] | |||
* [http://openbabel.org OpenBabel], a tool for converting between file formats for chemical data. | |||
* [[ORCA]] | |||
* [https://pcmsolver.readthedocs.org PCMSolver], a tool for code development related to the Polarizable Continuum Model. Some packages offer built-in capabilities related to the PCM. | |||
* [http://www.psicode.org/ PSI4] | |||
* [[Quantum ESPRESSO]] | |||
* [http://departments.icmab.es/leem/siesta SIESTA] | |||
* [https://github.com/atztogo/spglib Spglib], a library for code development relating to symmetries of crystals. | |||
* [[VASP]] | |||
For an automatically-generated list of versions installed on Compute Canada systems, see [[Available software]]. | For an automatically-generated list of versions installed on Compute Canada systems, see [[Available software]]. For an annotated list of software supported by the Biomolecular Simulation National Team, see [[Biomolecular simulation]]. | ||