[Openmm-news] OpenMM 5.0.1 now available
Joy P. Ku
joyku at stanford.edu
Mon Mar 11 11:28:21 PDT 2013
We have just released OpenMM 5.0.1. This fixes some recently discovered
bugs in OpenMM 5.0. See the
<https://simtk.org/frs/shownotes.php?release_id=1149> release notes 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
You can download the latest version from <http://simtk.org/home/openmm>
http://simtk.org/home/openmm. Click on "Downloads."
OpenMM is now on YouTube: Video lectures from our latest workshop are
now posted on our YouTube channel:
<http://www.youtube.com/user/SimbiosOpenMM>
http://www.youtube.com/user/SimbiosOpenMM.
Interested in learning more? A free workshop on using the many features
of OpenMM is being held on March 26-29, 2013. To register, visit:
<http://simbios.stanford.edu/MDWorkshop.htm>
http://simbios.stanford.edu/MDWorkshop.htm
Visiting scholar opportunity: The OpenMM visiting scholar program
supports one-month visits to Stanford University for in-depth training on
OpenMM. Applications are due on April 8, 2013. Learn more at
<http://simbios.stanford.edu/> http://simbios.stanford.edu/
---
Joy P. Ku, PhD
Director, <http://simbios.stanford.edu/> Simbios
Director of Communications & Training, <http://opensim.stanford.edu/>
NCSRR
Stanford University
(w) 650.736.8434, (f) 650.723.7461
Email: <mailto:joyku at stanford.edu> joyku at stanford.edu
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