OpenMM 5.0.1 Released

By Joy Ku

We have just released OpenMM 5.0.1 (http://simtk.org/home/openmm). This fixes some recently discovered bugs in OpenMM 5.0. See the release notes at https://simtk.org/frs/shownotes.php?release_id=1149 for more details.

Major features of OpenMM 5.0 include:

• Improved performance with a new code-base for NVIDIA GPUs: A new CUDA code-base enables faster computations on NVIDIA GPU cards.

• Numerical precision options: Users can now choose to run simulations using double precision, primarily single precision, or mixed precision calculations, depending on their performance versus accuracy needs.

• Custom compound bond forces: You can now create custom forces that depend on an arbitrary number of atoms, positions, distances, angles, and dihedrals. These are especially useful for designing new reactive forces.

• Parameter updating on-the-fly: OpenMM 5.0 enables users to change a number of parameters, including charge and bond length, in the middle of a simulation.

• Creation of complete snapshots of your simulation: The checkpointing feature allows you to capture all the needed information about your simulation so you can restart it at a future point in time.

• GROMACS GRO file reader: Easily import models generated using GROMACS into OpenMM