Optimized Constant Pressure Stochastic Dynamics

Abstract

A recently proposed method for computer simulations in the isothermal-isobaric (NPT) ensemble, based on Langevin-type equations of motion for the particle coordinates and the ``piston'' degree of freedom, is re-derived by straightforward application of the standard Kramers-Moyal formalism. An integration scheme is developed which reduces to a time-reversible symplectic integrator in the limit of vanishing friction. This algorithm is hence expected to be quite stable for small friction, allowing for a large time step. We discuss the optimal choice of parameters, and present some numerical test results.