Quantifying Configuration-Sampling Error in Langevin Simulations of Complex Molecular Systems

Quantifying Configuration-Sampling Error in Langevin Simulations of Complex Molecular Systems

While Langevin integrators are popular in the study of equilibrium properties of complex systems, it is challenging to estimate the timestep-induced discretization error: the degree to which the sampled phase-space or configuration-space probability density departs from the desired target density du...

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Bibliographic Details
Main Authors:	Josh Fass, David A. Sivak, Gavin E. Crooks, Kyle A. Beauchamp, Benedict Leimkuhler, John D. Chodera
Format:	Article
Language:	English
Published:	MDPI AG 2018-04-01
Series:	Entropy
Subjects:	Langevin dynamics Langevin integrators KL divergence nonequilibrium free energy molecular dynamics integrators integrator error sampling error BAOAB velocity verlet with velocity randomization (VVVR) Bussi-Parrinello shadow work
Online Access:	http://www.mdpi.com/1099-4300/20/5/318

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