Constant pressure molecular dynamics algorithms
The Journal of Chemical PhysicsPublished 1 September 1994
Glenn Martyna, Douglas J. Tobias, Michael L. Klein
Citations5,876
SJR quartileQ1
SJR score0.82
SNIP0.91
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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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