Volume 1, Issue 4
The GROMACS and NAMD Software Packages Comparison

A. H. Poghosyan, G. A. Yeghiazaryan, H. H. Gharabekyan & A. A. Shahinyan

DOI:

Commun. Comput. Phys., 1 (2006), pp. 736-743.

Published online: 2006-01

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  • 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.

  • Keywords

NAMD GROMACS molecular dynamics phospholipid bilayers.

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COPYRIGHT: © Global Science Press

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@Article{CiCP-1-736, author = {}, title = {The GROMACS and NAMD Software Packages Comparison}, journal = {Communications in Computational Physics}, year = {2006}, volume = {1}, number = {4}, pages = {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.

}, issn = {1991-7120}, doi = {https://doi.org/}, url = {http://global-sci.org/intro/article_detail/cicp/7977.html} }
TY - JOUR T1 - The GROMACS and NAMD Software Packages Comparison JO - Communications in Computational Physics VL - 4 SP - 736 EP - 743 PY - 2006 DA - 2006/01 SN - 1 DO - http://doi.org/ UR - https://global-sci.org/intro/article_detail/cicp/7977.html KW - NAMD KW - GROMACS KW - molecular dynamics KW - phospholipid bilayers. AB -

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.

A. H. Poghosyan, G. A. Yeghiazaryan, H. H. Gharabekyan & A. A. Shahinyan. (2020). The GROMACS and NAMD Software Packages Comparison. Communications in Computational Physics. 1 (4). 736-743. doi:
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