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Computational chemistry: Difference between revisions
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*[https://en.wikipedia.org/wiki/Density_functional_theory Density functional] methods may be thought of as a compromise in cost between ''ab initio'' and semi-empirical methods. The cost-accuracy trade-off is very good and density functional methods have therefore become very widely used in recent years. | *[https://en.wikipedia.org/wiki/Density_functional_theory Density functional] methods may be thought of as a compromise in cost between ''ab initio'' and semi-empirical methods. The cost-accuracy trade-off is very good and density functional methods have therefore become very widely used in recent years. | ||
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*[https://en.wikipedia.org/wiki/Molecular_mechanics Molecular mechanics] methods, based on classical mechanics instead of quantum mechanics, are faster but more narrowly applicable. They use a force field that can be optimized using ''ab initio'' and/or experimental data to reproduce the properties of the materials. Because of the low cost, molecular mechanics methods are frequently used for molecular dynamics calculations and can be applied to systems of thousands or even millions of particles. | *[https://en.wikipedia.org/wiki/Molecular_mechanics Molecular mechanics] methods, based on classical mechanics instead of quantum mechanics, are faster but more narrowly applicable. They use a force field that can be optimized using ''ab initio'' and/or experimental data to reproduce the properties of the materials. Because of the low cost, molecular mechanics methods are frequently used for molecular dynamics calculations and can be applied to systems of thousands or even millions of particles. | ||
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An automatically generated list of all the versions installed on Compute Canada systems can be found on [[Available software]]. | An automatically generated list of all the versions installed on Compute Canada systems can be found on [[Available software]]. | ||
====Visualization tools==== | ====Visualization tools==== <!--T:12--> | ||
*[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. | ||