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Computational chemistry: Difference between revisions
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*[https://en.wikipedia.org/wiki/Semi-empirical_quantum_chemistry_method Semi-empirical] methods give accurate results for a narrower range of cases, but are also typically much faster than ''ab initio'' methods. | *[https://en.wikipedia.org/wiki/Semi-empirical_quantum_chemistry_method Semi-empirical] methods give accurate results for a narrower range of cases, but are also typically much faster than ''ab initio'' methods. | ||
*[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. | ||
*[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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Molecular dynamics calculations are extremely useful in the study of biological systems. Please see the [[Biomolecular simulation]] page for a list of the resources relevant to this area of research, but bear in mind that the distinction is artificial and many tools are applicable to both biological and non-biological systems. They can be used to simulate glasses, metals, liquids, supercooled liquids, granular materials, complex materials, etc. | Molecular dynamics calculations are extremely useful in the study of biological systems. Please see the [[Biomolecular simulation]] page for a list of the resources relevant to this area of research, but bear in mind that the distinction is artificial and many tools are applicable to both biological and non-biological systems. They can be used to simulate glasses, metals, liquids, supercooled liquids, granular materials, complex materials, etc. | ||