[Openmm-news] OpenMM 5.0 is now available

[Joy P. Ku]

We are pleased to announce the release of OpenMM 5.0. 

 

The OpenMM software package enables molecular dynamics (MD) simulations to
be accelerated on high performance computer architectures, such as GPUs.
Its performance, openness, and extreme flexibility - via custom forces and
integrators - make it truly unique among simulation codes.

 

OpenMM 5.0 includes features such as: 

 

.         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.
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.  

 

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

 

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/

 

 

---

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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