Journal of Chemical Physics, Vol.101, No.5, 4177-4189, 1994
Constant-Pressure Molecular-Dynamics Algorithms
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 C-60 in the solid/fluid phase.