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Etomica

Java Molecular Simulation Framework

Etomica has been developed at the University at Buffalo since 1999 for research and education.

Flexible and Extensible

Simulations are defined programmatically with object-oriented customizable components. Basic capabilities include simulations using either soft or hard potentials, molecular dynamics or Monte Carlo in any ensemble, arbitrary spatial dimension,

Interactive Graphical Simulations

Simulation data and configuration can be viewed graphically, allowing real-time visualization of results and adjustment of parameters; this is particularly helpful for development and exploration of systems and methods. Batch mode is also possible, to enable reproducible results for production runs.

Efficient

Simulations are implemented using very efficient algorithms, with full neighbor-listing capabilities, state-of-the-art algorithm for event-driven MD (for hard potentials), and more.