[Openmm-betatesters] OpenMM 5.1 beta release

[Peter Eastman]

We're pleased to announce that a beta of OpenMM 5.1 is now available for download.  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.

We also have a few new features.  Here are some of the more important ones:

There is now a Gromacs TOP file reader.  Combined with the GRO file reader that was already there, this means we now have 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.

We have added 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 support that as well.)

You can download the beta from the OpenMM download page at https://simtk.org/project/xml/downloads.xml?group_id=161.  Scroll down to the bottom of the section for 5.0.1 and click "List all hidden releases".  The link will only show up if you're logged in to your simtk.org account and you are a member of the OpenMM project.  If you aren't, please email me your simtk.org user name and I'll add you.

Note that the User Guide and Developer Guide have not yet been updated, so you'll still find the 5.0 versions of those.  The API documentation is up to date, though.

Thank you all for helping to test OpenMM!

Peter
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