Translations:Computational chemistry/11/en

• 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.

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.