Implementations of replica-permutation and replica sub-permutation methods into LAMMPS

DOI10.1016/J.CPC.2022.108362MaRDI QIDQ2695607zbMATH OpenOpenAlexFDO

Authors Masataka Yamauchi, G. La Penna, Satoru G. Itoh, Hisashi Okumura

Publication date 31 March 2023

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.cpc.2022.108362

zbMATH Keywords

efficient sampling methodsmolecular dynamics simulationreplica sub-permutation methodreplica-exchange methodreplica-permutation method

Mathematics Subject Classification ID

Quantum theory (81-XX) Statistical mechanics, structure of matter (82-XX)

Cites work

• Equation of state calculations by fast computing machines
• Fast parallel algorithms for short-range molecular dynamics
• scientific article; zbMATH DE number 41859 (Why is no real title available?)
• scientific article; zbMATH DE number 3433376 (Why is no real title available?)
• scientific article; zbMATH DE number 6789886 (Why is no real title available?)
• NOTES ON BIAS IN ESTIMATION
• RATTLE: A velocity version of the SHAKE algorithm for molecular dynamics calculations
• Stochastic Relaxation, Gibbs Distributions, and the Bayesian Restoration of Images

Cited in

(1)

• lammps-rpm-rspm

Describes a project that uses

Uses Software

• LAMMPS
• Mdtraj

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