A generalized parallel replica dynamics

• Published in: Journal of computational physics Vol. 284; no. C; pp. 595 - 616
• Main Authors: Binder, Andrew, Lelièvre, Tony, Simpson, Gideon
• Format: Journal Article
• Language: English
• Published: United States Elsevier Inc 01.03.2015; Elsevier
• Subjects: Accelerated molecular dynamics; Algorithms; Clusters; Condensed Matter; Convergence; Diagnostic systems; Dynamical systems; Dynamics; Materials Science; Mathematics; Metastability; Molecular dynamics; Numerical Analysis; Parallel replica dynamics; Physics; Quasi-stationary distributions; Stochastic processes; Quasi-stationary distributions; Accelerated molecular dynamics; Parallel replica dynamics; Metastability
• ISSN: 0021-9991; 1090-2716
• DOI: 10.1016/j.jcp.2015.01.002

Metastability is a common obstacle to performing long molecular dynamics simulations. Many numerical methods have been proposed to overcome it. One method is parallel replica dynamics, which relies on the rapid convergence of the underlying stochastic process to a quasi-stationary distribution. Two requirements for applying parallel replica dynamics are knowledge of the time scale on which the process converges to the quasi-stationary distribution and a mechanism for generating samples from this distribution. By combining a Fleming–Viot particle system with convergence diagnostics to simultaneously identify when the process converges while also generating samples, we can address both points. This variation on the algorithm is illustrated with various numerical examples, including those with entropic barriers and the 2D Lennard-Jones cluster of seven atoms.