Smart darting Monte Carlo

The "Smart Walking" Monte Carlo algorithm is examined. In general, due to a bias imposed by the interbasin trial move, the algorithm does not satisfy detailed balance. While it has been shown that it can provide good estimate s of equilibrium averages for certain potentials, for other potentials the estimates are poor. A modified version of the algorithm, Smart Darting Mont e Carlo, which obeys the detailed balance condition, is proposed. Calculati ons on a one-dimensional model potential, on a Lennard-Jones cluster and on the alanine dipeptide demonstrate the accuracy and promise of the method f or deeply quenched systems. (C) 2001 American Institute of Physics.