Group Webinar October 14, 2020: Liang Qin

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group Webinar Wednesday, 14 October 2020 2020, 12h00

Speaker: Liang Qin (LPENS)

Title: Application of irreversible Monte Carlo in realistic long-range systems

Abstract: In this talk, I will present our study of irreversible Monte Carlo for classical long-range particle systems in the past three years, to pave the way for replacing widespread molecular dynamics in large-scale biochemical simulation. First, I will introduce methods used in the atomic simulation, and the basics of our event-chain Monte Carlo (ECMC). The second part presents the factorized Coulomb calculation and the dipole factor. Their combination leads to an O(NlogN)-per-sweep dipole sampling algorithm. In the third part, we developed a universal ECMC particle simulator, which we name JeLLyFysh. You will see a brief introduction over its usage. In part four, systems of many water molecules are simulated with the help of JeLLyFysh, and I will focus on the consequent rotational dynamics. This leads to our recent study of sequential Monte Carlo to fast relax molecular orientations.


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