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Molecular Dynamics(MD) is a computer simulation of physical movements of atoms and molecules in the context of N-body simulation, and is an important part of pharmaceutical industry. GROMACS, which is the most popular software for MD, could not perform satisfactorily with large-scale for the limit of computing resources. In this paper, we proposed a method to accelerate GROMACS with offload mode....
Molecular dynamics (MD) is a computer simulation of physical movements of atoms and molecules, which is a very important research technique for the study of biological and chemical systems at micro-scale. Assisted Model Building with Energy Refinement (AMBER) is one of the most commonly used software for MD. However, the microsecond MD simulation of large-scale atom system requires a lot of computation...
Whole genome re-sequencing plays a crucial role in biomedical studies. The emergence of genomic big data calls for an enormous amount of computing power. However, current computational methods are inefficient in utilizing available computational resources. In this paper, we address this challenge by optimizing the utilization of the fastest supercomputer in the world - TH-2 supercomputer. TH-2 is...
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