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May 10, 2013

OpenMM 5.1 Released

By Joy Ku

We are very pleased to announce the release of OpenMM 5.1! Our major focus over the last few months has been on optimization, and we have a lot to show for it. This release is dramatically faster than previous ones, in some cases up to twice as fast. The precise speedup varies with the details of your simulation, but you should see some improvement in nearly all cases. You can find some representative benchmarks at http://wiki.simtk.org/openmm/BenchmarkOpenMMDHRF.

OpenMM 5.1 also introduces a few new features. Here are some of the more important ones:

* A Gromacs TOP file reader: Combined with the GRO file reader that was already there, this means OpenMM now has a complete Gromacs input pipeline. So you now have three options for how to set up your simulations: the Gromacs setup tools, AmberTools, or the tools built in to OpenMM.

* Integrator, State, and Force objects are all serializable: This means that essentially every aspect of a simulation can now be saved as XML.

* Support for Intel's OpenCL: If you want to use OpenMM on a computer without a GPU, this is now an efficient way to do it. (AMD's OpenCL also supports running on CPUs, and we continue to upport that as well.)

Download the latest version at http://simtk.org/home/openmm

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