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ACEMD high-throughput molecular dynamics
ACEMD is a production bio-molecular dynamics software specially optimized to run on graphics processing units (GPUs) on graphics cards. It reads CHARMM/NAMD and AMBER input files with a simple and powerful configuration interface. ACEMD allows performance equivalent to over 100 CPUs and microsecond long trajectories on workstation hardware. ACEMD is the computational engine behind one of the largest distributed computing project worldwide GPUGRID.net nowadays summing thousands of GPUs.
Features:
ACEMD works on Tesla and Geforce Nvidia GPUs. See benchmarks at http://www.acellera.com/acemd.
Download a free version of ACEMD. Also available for professionals, and industries with full support via Acellera Ltd.
There is a new ACEMD user mailing list since November 2010. Write a message to: acemd@googlegroups.com. Web interface: http://groups.google.com/group/acemd
ACEMD protocols, where common use cases are demonstrated in a simple single page. Go to acetk.
Resources:
Publication list, performance benchmarks and more at acellera.
The most up to date manual is available here. Read manual.
Please cite:
M. J. Harvey and G. De Fabritiis, An implementation of the smooth particle-mesh Ewald (PME) method on GPU hardware, J. Chem. Theory Comput., 5, 2371–2377 (2009).pdf
*** M. Harvey, G. Giupponi and G. De Fabritiis, ACEMD: Accelerated molecular dynamics simulations in the microseconds timescale, J. Chem. Theory and Comput. 5, 1632 (2009). pdf