Multicanonical ensemble with Nose-Hoover molecular dynamics simulation

We demonstrate that molecular dynamics simulations using the force scaling method with a Nose-Hoover-chain thermostat are capable of generating multicanonical ensembles. The frequency distribution of the Nose-Hoover-chain is broad enough to handle the energy dependent force scaling factor over a wide potential energy range, when three independent Nose-Hoover thermostats corresponding to the three orthogonal directions are attached to each particle. The performance of this method has been tested by reproducing various equilibrium properties of one-dimensional model potential, an Ar-13 cluster, and a flexible water model. (C) 2002 American Institute of Physics.