New ways to boost molecular dynamics simulations
نویسندگان
چکیده
منابع مشابه
New ways to boost molecular dynamics simulations
We describe a set of algorithms that allow to simulate dihydrofolate reductase (DHFR, a common benchmark) with the AMBER all-atom force field at 160 nanoseconds/day on a single Intel Core i7 5960X CPU (no graphics processing unit (GPU), 23,786 atoms, particle mesh Ewald (PME), 8.0 Å cutoff, correct atom masses, reproducible trajectory, CPU with 3.6 GHz, no turbo boost, 8 AVX registers). The new...
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ژورنال
عنوان ژورنال: Journal of Computational Chemistry
سال: 2015
ISSN: 0192-8651,1096-987X
DOI: 10.1002/jcc.23899