Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units
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DOI: 10.1021/acs.jcim.2c01505
Abstract: We have ported and optimized the graphics processing unit (GPU)-accelerated QUICK and AMBER-based ab initio quantum mechanics/molecular mechanics (QM/MM) implementation on AMD GPUs. This encompasses the entire Fock matrix build and force calculation in QUICK… read more here.
Keywords: mechanics molecular; molecular mechanics; quantum mechanics; graphics processing ... See more keywords