Etomica: An object-oriented framework for molecular simulation

Andrew J. Schultz; David A. Kofke

doi:10.1002/jcc.23823

Etomica: An object-oriented framework for molecular simulation

Department of Chemical and Biological Engineering

Research output: Contribution to journal › Article › peer-review

29 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	573-583
Number of pages	11
Journal	Journal of Computational Chemistry
Volume	36
Issue number	8
DOIs	https://doi.org/10.1002/jcc.23823
State	Published - Mar 30 2015

Keywords

Application programming interface (API)
Etomica
Java
Molecular simulation
Object oriented
Software

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10.1002/jcc.23823

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abstract = "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.",

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Etomica: An object-oriented framework for molecular simulation

Abstract

Keywords

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