GROMACS is a molecular dynamics package designed primarily for simulation of biochemical molecules like proteins, lipids, and nucleic acids that have a lot complicated bonded interactions. The CUDA port of GROMACS enabling GPU acceleration is now available in beta and supports Particle-Mesh-Ewald (PME), arbitrary forms of non-bonded interactions, and implicit solvent Generalized Born methods.

Download and Installation

• Beta GROMACS CUDA software
• GROMACS OpenMM Release Notes and Installation Instructions

Benchmark Data

The CUDA version of GROMACS currently supports a single GPU and produces the following results:

	Data courtesy of Stockholm Center for Biomembrane Research

Technical Papers

• M. S. Friedrichs, P. Eastman, V. Vaidyanathan, M. Houston, S. LeGrand, A. L. Beberg, D. L. Ensign, C. M. Bruns, V. S. Pande. “Accelerating Molecular Dynamic Simulation on Graphics Processing Units.” J. Comp. Chem., 30(6):864-872. (2009)
• More publications on accelerating molecular dynamics applications using GPUs
• More publications on accelerating quantum chemistry applications using GPUs

Discussion Forums

• GPU computing communities on GPUcomputing.net

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