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• W2029148980 abstract "Molecular dynamics (MD) simulations now play a key role in many areas of theoretical chemistry, biology, physics, and materials science. In many cases, such calculations are significantly limited by the massive amount of computer time needed to perform calculations of interest. Herein, we present long timestep molecular dynamics (LTMD), a method to significantly speed MD simulations. In particular, we discuss new methods to calculate the needed terms in LTMD as well as issues germane to a graphical processing unit (GPU) implementation. The resulting code, implemented in the OpenMM MD library, can achieve a significant 6-fold speed increase, leading to MD simulations on the order of 5 μs/day using implicit solvent models." @default.
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• W2029148980 date "2013-07-18" @default.
• W2029148980 modified "2023-10-16" @default.
• W2029148980 title "Long Timestep Molecular Dynamics on the Graphical Processing Unit" @default.
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• W2029148980 doi "https://doi.org/10.1021/ct400331r" @default.
• W2029148980 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3890418" @default.
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