Constant pressure molecular dynamics algorithms

Martyna, Glenn J.; Tobias, Douglas J.; Klein, Michael L.
September 1994
Journal of Chemical Physics;9/1/1994, Vol. 101 Issue 5, p4177
Academic Journal
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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