Measure of accuracy for multicanonical molecular-dynamics simulation.
A measure of the flatness of the energy probability distribution for multicanonical molecular-dynamics (MMD) simulation is presented. It (the flatness measure) can be introduced by a slight change in the renewing scheme of the MMD potential energy. Our proposed measure is applied to liquid Ar with a Lennard-Jones potential system in order to investigate the influence of flatness on the simulation results such as internal energy and specific heat at constant volume. We find that the accuracy of MMD simulation is influenced not only by the flatness of the energy probability distribution but also by the width of the energy region that is accessible during the MMD simulation.
Shimizu
Hisashi
H
Department of Physics, Shinshu University, Matsumoto, Nagano, Japan. shimizu@landau.shinshu-u.ac.jp
D000465:Algorithms; D001128:Argon / Q000737:chemistry; D003198:Computer Simulation; D017510:Protein Folding; D013816:Thermodynamics
D001128:Argon