Year: 2006
Communications in Computational Physics, Vol. 1 (2006), Iss. 4 : pp. 736–743
Abstract
The comparable feature analysis of NAMD and GROMACS molecular dynamics packages has been done. The benchmarks of 72 and 128 Dipalmitoylphosphatidylcholine (DPPC)/water have been constructed using a cluster (3GHz-Xeon processors and Myrinet network) and the comparison has been performed using GROMOS87 and CHARMM27 force fields modified for lipids with GROMACS and NAMD software packages, respectively. The GROMACS has been displayed as faster than NAMD, likely due to united-atom character of GROMACS and good implementation features. The GROMACS reaches saturation and goes to the worst results, the reason of which is that the program spends more time on communications between processors.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/2006-CiCP-7977
Communications in Computational Physics, Vol. 1 (2006), Iss. 4 : pp. 736–743
Published online: 2006-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 8
Keywords: NAMD