Extensible and Scalable Adaptive Sampling on Supercomputers.
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DOI: 10.1021/acs.jctc.0c00991
Abstract: The accurate sampling of protein dynamics is an ongoing challenge despite the utilization of high-performance computer (HPC) systems. Utilizing only "brute force" molecular dynamics (MD) simulations requires an unacceptably long time to solution. Adaptive sampling… read more here.
Keywords: adaptive sampling; scalable adaptive; sampling; hpc ... See more keywords