[Openmm-news] OpenMM 5.0.1 now available

[Joy P. Ku]

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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