|Molecular Modeling and Drug Design||
The Computational Biology group in the Computational Science and Engineering Department of the Science and Technology Facilities Council (UK) has released the third benchmarking report (March 2012) on (large) biomolecular systems carried out on various HPC platforms. Five MD codes (AMBER, CHARMM, GROMACS, LAMMPS and NAMD) have been tested on five protein and protein-membrane systems ranging from 20 thousand to 3 million atoms. Please find the report on http://www.stfc.ac.uk/CSE/randd/cbg/Benchmark/25241.aspx where the raw runtime data are also provided.
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Alexis, Maria, Dimitra, Ioannis, Michalis, Danai, Panos, George, Aspa, Zoe
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