HYBRID MONTE-CARLO SIMULATIONS THEORY AND INITIAL COMPARISON WITH MOLECULAR-DYNAMICS

A formal partially dynamical approach to ergodic sampling, hybrid Mont e Carlo, has been adapted for the first time from its proven applicati on in quantum chromodynamics to realistic molecular systems. A series of simulations of pancreatic trypsin inhibitor were run using temperat ure-rescaled molecular dynamics and hybrid Monte Carlo. It was found t hat simulations run using hybrid Monte Carlo equilibrated an order of magnitude faster than those run using temperature-rescaled molecular d ynamics. Certain aspects of improved performance obtained using hybrid Monte Carlo are probably due to the increased efficiency with which t his algorithm explores phase space. To discuss this we introduce the n otion of ''trajectory stiffness.'' (C) 1993 John Wiley & Sons, Inc.