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Simulations can be performed in a number of statistical ensembles, including the [[Microcanonical ensemble | microcanonical (NVE)]], [[Canonical ensemble |canonical (NVT)]] and [[Isothermal-isobaric ensemble |isothermal-isobaric (NPT)]] with isotropic or fully flexible cell variations. Ensembles are generated using well established methodology developed by the principle authors. All molecular dynamics simulation types can be performed using multiple time scale integration techniques also developed by the principle authors. Nuclear quantum effects can be studied as well using the principle authors' [[Path integral formulation |path integral]] molecular dynamics methodology. Path integrals can be performed for both force-field based and ab initio calculations. Geometries such as surfaces, clusters and wires can also be studied. | Simulations can be performed in a number of statistical ensembles, including the [[Microcanonical ensemble | microcanonical (NVE)]], [[Canonical ensemble |canonical (NVT)]] and [[Isothermal-isobaric ensemble |isothermal-isobaric (NPT)]] with isotropic or fully flexible cell variations. Ensembles are generated using well established methodology developed by the principle authors. All molecular dynamics simulation types can be performed using multiple time scale integration techniques also developed by the principle authors. Nuclear quantum effects can be studied as well using the principle authors' [[Path integral formulation |path integral]] molecular dynamics methodology. Path integrals can be performed for both force-field based and ab initio calculations. Geometries such as surfaces, clusters and wires can also be studied. | ||
==References== | ==References== | ||
[[Category: Materials modelling and computer simulation codes]] | [[Category: Materials modelling and computer simulation codes]] |