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Mar 11, 2013

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

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