[Openmm-news] OpenMM 3.1.1 Released

[Joy P. Ku]

We are pleased to announce version 3.1.1 of OpenMM, which includes the
following changes:

-           

*Large performance improvements

   - Especially to the AMOEBA plugin

   - New benchmarks for OpenMM and AMOEBA available at
http://wiki.simtk.org/openmm/Benchmarks

 

*Use of multiple GPUs

   - Parallelize calculations across GPUs

   - Available for the OpenCL platform

 

*Direct polarization model now supported by the AMOEBA plugin

 

*GB/VI force [1] fully supported

 

 Plus bug fixes and more..

 

 

Download the latest version from here
<https://simtk.org/project/xml/downloads.xml?group_id=161> .   Visit the
OpenMM website (http://simtk.org/home/openmm) for more information.

 

 

 

[1] Labute P, "The generalized Born/volume integral implicit solvent
model: Estimation of the free energy of hydration using London dispersion
instead of atomic surface area," J Comput Chem (2008), 29(10): 1693-1698.

 

_______________________________________________

 

Joy P. Ku, PhD

Director, Simbios

 <http://simbios.stanford.edu> http://simbios.stanford.edu

 

Director of Communications & Training,

National Center for Simulation in Rehabilitation Research

 <http://opensim.stanford.edu> http://opensim.stanford.edu

 

(W)  650.736.8434, (F)  650.723.7461

Email:   <mailto:joyku at stanford.edu> joyku at stanford.edu

 

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