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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. | ||
=== Installed software === | |||
* [[Abinit]] | |||
* [https://github.com/SebWouters/CheMPS2 CheMPS2] | |||
* [http://www.cp2k.org/ CP2K] | |||
* [http://cpmd.org CPMD] | |||
* [http://www.demon-software.com/public_html/index.html deMon] | |||
* ... | |||
For an automatically-generated list of versions installed on Compute Canada systems, see [[Available software]]. | |||
MORE TO COME | MORE TO COME | ||