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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 NVIDIA 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 nowdays summing thousands of GPUs. If you have a project for molecular simulations of excellent scientific quality which would benefit from running over GPUGRID, please contact us.
You can download a basic version of ACEMD for free to test it or get the fully licensed version for a fee at Acellera Ltd.
ACEMD is also available for professionals, and industries with full support via Acellera Ltd.
- ACEMD related publications:
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
G. Giupponi, M. Harvey and G. De Fabritiis, The impact of accelerator processors for high-throughput molecular modeling and simulation, Drug Discovery Today 13, 1052 (2008). pdf
Performance benchmarks and feature list are maintained at this page from where you can download also the free academic version.
The most up to date manual is available here: manual