Repository: Freie Universit├Ąt Berlin, Math Department

GROMACS Stochastic Dynamics and BAOAB Are Equivalent Configurational Sampling Algorithms

Kieninger, Stefanie and Keller, Bettina (2022) GROMACS Stochastic Dynamics and BAOAB Are Equivalent Configurational Sampling Algorithms. J. Chem. Theory Comput., 18 (10).

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Official URL: https://doi.org/10.1021/acs.jctc.2c00585

Abstract

Two of the most widely used Langevin integrators for molecular dynamics simulations are the GROMACS Stochastic Dynamics (GSD) integrator and the splitting method BAOAB. In this letter, we show that the GROMACS Stochastic Dynamics integrator is equal to the less frequently used splitting method BAOA. It immediately follows that GSD and BAOAB sample the same configurations and have the same high configurational accuracy. Our numerical results indicate that GSD/BAOA has higher kinetic accuracy than BAOAB.

Item Type:Article
Subjects:Mathematical and Computer Sciences
Mathematical and Computer Sciences > Mathematics
Mathematical and Computer Sciences > Mathematics > Applied Mathematics
Divisions:Department of Mathematics and Computer Science > Institute of Mathematics
ID Code:2925
Deposited By: Monika Drueck
Deposited On:06 Apr 2023 08:17
Last Modified:18 Apr 2023 09:04

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