Abstract
We report our work to parallelize the Particle Mesh Ewald (PME) method to compute the long-range electrostatic interactions in the molecular dynamics program AMBER and to extend the scalability of the PME method to hundreds of processors.
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Crowley, M., Darden, T., Cheatham, T. et al. Adventures in Improving the Scaling and Accuracy of a Parallel Molecular Dynamics Program. The Journal of Supercomputing 11, 255–278 (1997). https://doi.org/10.1023/A:1007907925007
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DOI: https://doi.org/10.1023/A:1007907925007