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

DOI10.1016/j.cpc.2022.108362OpenAlexW4220858716MaRDI QIDQ2695607

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

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

molecular dynamics simulationreplica-exchange methodefficient sampling methodsreplica sub-permutation methodreplica-permutation method

Mathematics Subject Classification ID

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

Related Items (1)

lammps-rpm-rspm

Uses Software

• LAMMPS
• Mdtraj

Cites Work

• RATTLE: A velocity version of the SHAKE algorithm for molecular dynamics calculations
• Fast parallel algorithms for short-range molecular dynamics
• NOTES ON BIAS IN ESTIMATION
• Stochastic Relaxation, Gibbs Distributions, and the Bayesian Restoration of Images
• Equation of State Calculations by Fast Computing Machines
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