MONTE-CARLO SIMULATIONS OF WATER CLUSTERS ON A PARALLEL COMPUTER USING AN AB-INITIO POTENTIAL

We have performed a simulation of a cluster of five water molecules at 300 K in which the potential at each step was calculated at the Hartr ee-Fock level using a 6-31G basis set. A parallel big move (hybrid) M onte Carlo algorithm was used to conduct this modelling. We compare th e results obtained for this 'quantum' system with those obtained from a conventional simulation employing an effective pair potential. We al so estimate properties of the quantum system in terms of the configura tions generated by the conventional simulation by employing the approp riate Boltzmann weighting. These estimates are in good agreement with those obtained from the full quantum simulation.