The open archive for STFC research publications

Full Record Details

DOI 10.5286/dltr.2009002
Persistent URL http://purl.org/net/epubs/work/50963
Record Status Checked
Record Id 50963
Title Large biomolecular simulation on HPC Platforms I. Experiences with AMBER, Gromacs and NAMD
Abstract We performed a general assessment of performance of the three molecular dynamics (MD) packages AMBER, Gromacs and NAMD on the four hardware platforms BlueGene/P, HP Cluster Platform 4000, HPCx and the UK?s current national flagship HECToR. The membrane-embedded Epidermal Growth Factor Receptor was chosen as a large system of biological interest. Results on a smaller soluble protein are provided to assess scaling with system size. We report the number of nano seconds per day and the relative speedup that can be achieved. The performance is discussed in detail and some general advice for MD simulation of large scale biological systems is given.
Organisation CSE , STFC
Funding Information
Related Research Object(s):
Licence Information:
Language English (EN)
Type Details URI(s) Local file(s) Year
Report DL Technical Reports DL-TR-2009-002. STFC, 2009. DLTR-2009-002.pdf 2009