Shadow Hybrid Monte Carlo: An Efficient Propagator in Phase Space of Macromolecules

Abstract

Shadow Hybrid Monte Carlo (SHMC) is a new method for sampling the phase space of large molecules, particularly biological molecules. It improves sampling of Hybrid Monte Carlo (HMC) by allowing larger time steps and system sizes in the molecular dynamics (MD) step. The acceptance rate of HMC decreases exponentially with increasing system size N or time step… (More)

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