OpenMM 7.1 beta released

Christmas comes early! We've released a beta of OpenMM 7.1, packed with speed improvements and new features, including:

  • Optimized clang builds of both Anaconda packages and ZIP installers, offering anywhere from a 30% to 50x boost for some applications that use the CPU platform.
  • Custom Forces can now compute energy derivatives with respect to global parameters! Lambda dynamics can now be implemented via a CustomIntegrator.
  • Gay-Berne ellipsoid potential!
  • Bonded forces can now use periodic boundary conditions.

To get the updated OpenMM conda package, use the beta channel:

conda install -c omnia/label/beta openmm==7.1.0

If you have already been using the dev channel 7.1.0 nightly builds, force a downgrade first:

# Force downgrade to 7.0.1
conda install --yes -c omnia openmm==7.0.1
# Clear local cache
conda clean -plti --yes
# Install the beta
conda install --yes -c omnia/label/beta openmm==7.1.0

See the OpenMM SimTK page for more information on the beta release. Feel free to give feedback there, or on the OpenMM GitHub issue tracker.

Nightly dev builds are now called 7.2.0. You can always get the latest version with:

conda install --yes -c omnia/label/dev openmm

CECAM Workshop on developing interoperable and portable molecular simulation software libraries

I'm excited to be participating in the CECAM Workshop on Developing Interoperable and Portable Molecular Simulation  Software Libraries this week at the Forschungszentrum Jülich, organized by Julien Michel, along with Christopher Woods, Peter Eastman, and Gareth Tribello.

Slides and materials used during the workshop can be found here:

  • Examples and materials: