An Optimized Algorithm for Molecular Dynamics Simulation of Large-Scale Systems

✍ Scribed by E. Glikman; I. Kelson; N.V. Doan; H. Tietze

• Publisher: Elsevier Science
• Year: 1996
• Tongue: English
• Weight: 272 KB
• Volume: 124
• Category: Article
• ISSN: 0021-9991
• DOI: 10.1006/jcph.1996.0046

✦ Synopsis

tasks, which results in considerable CPU time savings. This method is based on selectively limiting the calculation of A method of optimizing molecular dynamics calculations is presented. The method employs multiple time steps across the computhe forces and the neighbor list updating, according to tational crystal both for the force evaluation and the neighbor list actual need. In Section II we discuss the details of an updating. The time step for each individual atom is chosen acoptimized scheme of the force evaluation using a multiple cording to general criteria which reproduce overall accuracy while time step method. Section III reviews methods of neighbor saving CPU time. A detailed application is presented to demonstrate list calculation and describes the selective updating of the reduction in computation time and the reproducibility of the results.