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OpenMM: A Hardware Independent Framework for Molecular Simulations.

Peter Eastman¹, Vijay S Pande²

¹Department of Bioengineering, Stanford University, Stanford, CA 94305.

Computing in Science & Engineering

|July 7, 2015

Summary

OpenMM is a software framework for molecular mechanics simulations. It enables efficient execution across diverse hardware architectures, simplifying cross-platform development.

Keywords:

Abstraction Layer Graphics Processing Unit Molecular Simulation

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Area of Science:

Computational chemistry
Software engineering

Background:

Modern computing involves diverse hardware architectures.
Traditional software development struggles with this diversity.

Purpose of the Study:

Introduce OpenMM as a solution for efficient molecular mechanics simulations.
Facilitate cross-platform software execution.

Main Methods:

Development of the OpenMM framework.
Implementation of hardware-agnostic simulation capabilities.

Main Results:

OpenMM allows a single program to run efficiently on various hardware.
Demonstrates adaptability across different computer architectures.

Conclusions:

OpenMM addresses the challenges of diverse computer architectures.
Provides an efficient and versatile platform for molecular mechanics simulations.