Improved random batch Ewald method in molecular dynamics simulations
Jiuyang Liang,
Zhenli Xu,
Yue Zhao
Abstract:The random batch Ewald (RBE) is an efficient and accurate method for molecular dynamics (MD) simulations of physical systems at the nano-/micro-scale. The method shows great potential to solve the computational bottleneck of long-range interactions, motivating a necessity to accelerating short-range components of the non-bonded interactions for a further speedup of MD simulations. In this work, we present an improved RBE method for the non-bonding interactions by introducing the random batch idea to constructi… Show more
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