Speaker:Dr.XU Zhenli
Avenue: Online
Tencent Meeting ID: 527-899-518
Abstract:
The development of efficient methods for long-range systems plays important role in all-atom simulations of biomolecules and drug design. We present a random-batch Ewald (RBE) and a random-batch sum-of-Gaussians (SOG) methods for molecular dynamics simulations of particle systems with long-range Coulomb interactions. These algorithms take advantage of the random minibatch strategy for the force calculation between particles, leading to an order N algorithm. It is based on the Ewald or the SOG splitting of the Coulomb kernel and the random importance sampling is employed in the Fourier part such that the force variance can be reduced. It avoids the use of the FFT and greatly improves the scalability of the molecular simulations. We also discuss the treatment of the short-range interactions by using random batch idea, and present the comparison between different approaches. Numerical results, including protein solution and phase-separated electrolytes, are presented to show the attractive performance of the algorithm, including the superscalability in parallel computing.