Etomica: An object-oriented framework for molecular simulation

We describe the design of an object‐oriented library of software components that are suitable for constructing simulations of systems of interacting particles. The emphasis of the discussion is on the general design of the components and how they interact, and less on details of the programming inte...

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Bibliographic Details
Published in:Journal of computational chemistry Vol. 36; no. 8; pp. 573 - 583
Main Authors: Schultz, Andrew J., Kofke, David A.
Format: Journal Article
Language:English
Published: United States Blackwell Publishing Ltd 30.03.2015
Wiley Subscription Services, Inc
Subjects:
Application Programming Interface (API)
Atoms & subatomic particles
Computer simulation
etomica
Interfaces
Java
molecular simulation
object oriented
Object oriented programming
Software
Systems design
Java
software
Application Programming Interface (API)
etomica
molecular simulation
object oriented
ISSN:0192-8651, 1096-987X, 1096-987X
Online Access:Get full text
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Summary:We describe the design of an object‐oriented library of software components that are suitable for constructing simulations of systems of interacting particles. The emphasis of the discussion is on the general design of the components and how they interact, and less on details of the programming interface or its implementation. Example code is provided as an aid to understanding object‐oriented programming structures and to demonstrate how the framework is applied. © 2015 Wiley Periodicals, Inc. Molecular simulation methods find application to an extremely broad set of materials and phenomena, yet underlying this diversity is a unifying structure that can allow such variety to be realized using a relatively small set of software components. Ideas for the design of such a framework are discussed as is the implementation of it in a package we call etomica.
Bibliography:U.S. National Science Foundations - No. CHE-0626305; No. DUE-0618521; No. CHE-1027963
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ArticleID:JCC23823
SourceType-Scholarly Journals-1
ObjectType-Feature-1
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ISSN:0192-8651
1096-987X
1096-987X
DOI:10.1002/jcc.23823