Multibaric-multithermal ensemble molecular dynamics simulations

We present new generalized-ensemble molecular dynamics simulation algorithms, which we refer to as the multi baric-multithermal molecular dynamics. We describe three algorithms based on (1) the Nose thermostat and the Andersen barostat, (2) the Nose-Poincare thermostat and the Andersen barostat, and (3) the Gaussian thermostat and the Andersen barostat. The multibaric-multithermal simulations perform random walks widely both in the potential-energy space and in the volume space. Therefore, one can calculate isobaric-isothermal ensemble averages in wide ranges of temperature and pressure from only one simulation run. We test the effectiveness of the multibaric-multithermal algorithm by applying it to a Lennard-Jones 12-6 potential system. (c) 2005 Wiley Periodicals, Inc.