On a novel Monte Carlo scheme for simulating water and aqueous solutions

The usual Metropolis Monte Carlo algorithm, when applied to highly associated liquids like ST-2 water is shown to be very slow in establishing equilibrium, and often leads to bottlenecks in configuration space. A new algorithm is presented in which the Monte Carlo moves are biased in the direction of the forces and torques acting on the individual molecule. Comparison with the Metropolis shows that this new method is much more rapidly convergent.