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OOPSE: An object-oriented parallel simulation engine for molecular dynamics

✍ Scribed by Matthew A. Meineke; Charles F. Vardeman II; Teng Lin; Christopher J. Fennell; J. Daniel Gezelter

Publisher: John Wiley and Sons
Year: 2004
Tongue: English
Weight: 275 KB
Volume: 26
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.20161

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✦ Synopsis

Abstract

OOPSE is a new molecular dynamics simulation program that is capable of efficiently integrating equations of motion for atom types with orientational degrees of freedom (e.g. “sticky” atoms and point dipoles). Transition metals can also be simulated using the embedded atom method (EAM) potential included in the code. Parallel simulations are carried out using the force‐based decomposition method. Simulations are specified using a very simple C‐based meta‐data language. A number of advanced integrators are included, and the basic integrator for orientational dynamics provides substantial improvements over older quaternion‐based schemes. © 2004 Wiley Periodicals, Inc. J Comput Chem 26: 252–271, 2005

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