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Computational chemistry: Difference between revisions
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*[https://en.wikipedia.org/wiki/Molecular_mechanics Molecular mechanics] methods, based on classical mechanics instead of quantum mechanics, are yet faster but yet more narrowly applicable. They are nevertheless extremely useful in the study of biological systems. | *[https://en.wikipedia.org/wiki/Molecular_mechanics Molecular mechanics] methods, based on classical mechanics instead of quantum mechanics, are yet faster but yet more narrowly applicable. They are nevertheless extremely useful in the study of biological systems. | ||
<!--T: | === Notes on installed software === <!--T:4--> | ||
Following is a survey of the resources available for high-accuracy computational chemistry. Bear in mind however that the distinction is artificial and many tools are applicable to both biological and non-biological systems. | |||
==== Applications ==== <!--T:5--> | ==== Applications ==== <!--T:5--> | ||
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* [http://departments.icmab.es/leem/siesta SIESTA] | * [http://departments.icmab.es/leem/siesta SIESTA] | ||
* [[VASP]] | * [[VASP]] | ||
* See the [[Biomolecular simulation]] page for a discussion on the resources relevant to this area of research. | |||
The automatically generated list of versions installed on Compute Canada systems can be found in [[Available software]]. | The automatically generated list of versions installed on Compute Canada systems can be found in [[Available software]]. | ||
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* [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." | ||
* [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 code library for development relating to | * [https://github.com/atztogo/spglib Spglib], a code library for development relating to the symmetry of crystals. | ||
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