Supported Applications
OpenMM
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Description
a high performance toolkit for molecular simulation that can be used either as a stand-alone application for running simulations or as a library you call from your own code.
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Usage
To list all executables provided by OpenMM, run:$ sbgrid-list openmm
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Usage Notes
CUDA 9.0 is required for GPU functionality. This is included at SBGrid sites, but may need to be added for ad-hoc client installations.
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Installation
Use the following command to install this title with the CLI client:$ sbgrid-cli install openmm
Available operating systems: Linux 64, OS X INTEL -
Primary Citation*
P. E. G. P. P. R. A. A. E. F. G. G. M. H. H. H. K. M. A. M. S. P. P. R. R.-G. C. S. S. S. T. W. Z. D. C. D. F. &. T. E. Markland. 2023. OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. The Journal of Physical Chemistry B. ACS Publications. 128(1).
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*Full citation information available through
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Webinars
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Keywords
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Default Versions
Linux 64:  8.3.0 (921.0 MB)
OS X INTEL:  8.3.0 (352.0 MB) -
Other Versions
Linux 64:
7.5.1 (1.3 GB) , 7.7.0 (2.3 GB) , 8.0.0 (2.4 GB) -
OS X INTEL:
7.5.1 (302.0 MB) , 7.7.0 (278.4 MB) , 8.0.0 (297.3 MB)
Developers
Jason Swails, John Chodera, Peter Eastman, Robert McGibbon, Thomas Markland