Constant pressure molecular dynamics algorithms
Glenn MartynaDepartment of Chemistry, Indiana University, Bloomington, Indiana 47405-4001Douglas J. TobiasDepartment of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323Michael L. KleinDepartment of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323
1994en
ABI
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.
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