Optimization for the Molecular Dynamics Software GROMACS

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In this chapter, we will first give a brief introduction about the GROMACS scientific computing software, and its experiment results based on a four-node HPC cluster. Furthermore, we propose and analyze the optimizations for GROMACS.

Copyright information

© Science Press and Springer Nature Singapore Pte Ltd 2018

Authors and Affiliations

  1. 1.Inspur (Beijing) Electronic Information Industry Co., LtdBeijingChina

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