OpenMM 2.0 Now Available to Accelerate Molecular Dynamics on NVIDIA and ATI GPUs

July 18th, 2010

Simbios, the NIH Center for Biomedical Computation at Stanford University, is excited to announce the release of OPENMM 2.0.

OPENMM was designed to enhance the performance of almost any molecular dynamics simulation package (MD package) by allowing the code to be executed on high performance computer architectures, in particular Graphics Processing Units (GPUs). Most molecular dynamics packages can be modified to call OPENMM, resulting in significant acceleration on such high performance architectures, without changing the way users interact with the MD package.

OPENMM provides a high performance implementation of classic MD functionality, as well as capabilities for rapid and flexible development of novel methods via custom force classes. This latest release supports both CUDA, developed for NVIDIA GPUs, and OpenCL (a programming environment for cross-platform parallel programming), supported by both NVIDIA and ATI GPUs as well as other high performance architectures.

OPENMM has already been integrated into GROMACS and has been made available to AMBER users via an interface. You can download OPENMM and/or the “OPENMM GROMACS” code from the OPENMM page, as well as the AMBER interface to OPENMM.

OPENMM was developed by Simbios, the NIH National Center for Physics-Based Simulation of Biological Structures at Stanford University, funded under grant U54 GM072970. For more information about Simbios, visit