Multicanonical molecular dynamics algorithm employing an adaptive force-biased iteration scheme.
We present one effective multicanonical molecular dynamics (MCMD) algorithm accelerating the convergence of rough energy landscapes simulations via an adaptive force-biased iteration scheme. Our method utilizes several short MCMD simulations with dynamically updated weights and combines them to estimate the density of states via multiple histogram technique. The key step of our algorithm is the adaptive refinement for the derivative of multicanonical weight, which allows the system to enlarge the sampling energy range maintaining the statistical accuracy. The performance of our method has been validated for atomic Lennard-Jones clusters.
Kim
Jae Gil
JG
Japan Biological Information Research Center, JBIC, Aomi 2-41-6, Koto-ku, Tokyo, 135-0064, Japan. jaegil@bu.edu
Fukunishi
Yoshifumi
Y
Nakamura
Haruki
H