Preview Release 4 of OpenMM Now Available

By Joy Ku

Simbios is pleased to announce Preview Release 4 of OpenMM, an extensible library that enables accelerated calculations for molecular dynamics on high-performance computer architectures, currently for high-end NVIDIA and ATI GPU cards. This release adds support for energy computations on GPUs, Ewald summation, a complete set of C and Fortran wrappers, a faster algorithm for handling constraints and many minor enhancements, including the option to select a specific CUDA device to use and a default setting so that the CPU is available for other computations when information is requested of the GPU. OpenMM is freely downloadable from http://simtk.org/home/openmm.