[Openmm-news] OpenMM 3.0
peastman at stanford.edu
Mon Apr 4 14:34:48 PDT 2011
We are pleased to announce the release of OpenMM version 3.0. Both source and binary versions are available from the OpenMM download page at https://simtk.org/project/xml/downloads.xml?group_id=161. Here are some of the major new features found in this release:
- OpenMM now includes a beta implementation of the AMOEBA polarizable force field. As an easy way to run AMOEBA simulations, a version of the TINKER molecular modeling application modified to use OpenMM is available from the download page.
- CMAP torsions are now supported.
- OpenMM now provides an L-BFGS local energy minimizer.
- The OpenCL platform has been tuned to be much faster than before when running on CPUs. This makes OpenMM into a useful engine for CPU based simulations as well as GPU based ones.
- OpenMM now provides an XML based serialization mechanism, allowing System objects to be easily saved and reconstructed.
- OpenMM now includes a Python API.
In addition to these new features, there have been many other enhancements since version 2.0 including bug fixes, performance enhancements, and improved documentation.
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