Constant pressure molecular dynamics algorithms
- 1 September 1994
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 101 (5), 4177-4189
- https://doi.org/10.1063/1.467468
Abstract
Modularly invariant equations of motion are derived that generate the isothermal–isobaric ensemble as their phase space averages. Isotropic volume fluctuations and fully flexible simulation cells as well as a hybrid scheme that naturally combines the two motions are considered. The resulting methods are tested on two problems, a particle in a one‐dimensional periodic potential and a spherical model of C60 in the solid/fluid phase.Keywords
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