[Openmm-betatesters] OpenMM 6.0 beta

[Peter Eastman]

A beta release of OpenMM 6.0 is now available.  This version introduces a new Platform optimized for running on conventional CPUs.  We're very pleased with the performance: it still can't compete with high end GPUs, but especially on laptops or other computers with low end GPUs, it often is faster than any other platform.  We hope this will greatly expand the range of hardware OpenMM can be used on.

There are a few requirements to be aware of.  First, the new platform requires a CPU that supports SSE 4.1.  That includes nearly all x86 CPUs made in the last several years, but older computers will not be able to run it.  On those computers, the CPU platform will simply not be available.

If you plan to use PME, we also strongly recommend installing FFTW (single precision, multithreaded).  The CPU platform can still work without it, but PME performance will be much slower.

Aside from the new Platform, there are several minor new features.  The more notable ones include:

* AmberPrmtopFile now supports the GBn2 implicit solvent model.
* When using any implicit solvent model with AmberPrmtopFile, there's now an option to model the screening effects of a non-zero salt concentration.
* RPMDIntegrator has an option to omit the thermostat, allowing it to be used for PIMD simulations.
* StateDataReporter has gained several new options to output additional information.

One important note about the Windows binaries.  We've started building with Visual Studio 10 instead of Visual Studio 9.  Different versions of Visual Studio are not binary compatible with each other, so the OpenMM binaries must be compiled with the same version that your Python executable was compiled with.  We chose VS10 because that's what Python 3.3 is compiled with (in contrast to 2.6/2.7, which are compiled with VS9).  So unless you compile OpenMM or Python yourself, or get a version of Python from somewhere other than python.org, you need to use Python 3.3.

OpenMM 6.0 beta is available from https://simtk.org/project/xml/downloads.xml?group_id=161.  Scroll to the bottom of the section for 5.2 and click the link that says, "List all hidden releases."  That link will only appear if you're logged in to simtk.org and you're a member of the project, so if you aren't, email me your user name and I'll add you.

Thank you for your help in testing this!

Peter
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