Optimal determination of force field parameters for reduced molecular dynamics model

DOI10.1016/J.CPC.2018.10.019zbMath1527.82034OpenAlexW2900740482WikidataQ128942473 ScholiaQ128942473MaRDI QIDQ6102786

Seonho Cho, Jae-Hyun Kim, Song-Hyun Cha, Hyun-Seok Kim

Publication date: 9 May 2023

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

Full work available at URL: https://doi.org/10.1016/j.cpc.2018.10.019

zbMATH Keywords

molecular dynamicsgradient-based optimizationgold nanoparticleadjoint design sensitivitymica substrateNVT ensemble

Mathematics Subject Classification ID

Interacting particle systems in time-dependent statistical mechanics (82C22) Monte Carlo methods applied to problems in statistical mechanics (82M31)

Cites Work

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• Design sensitivity analysis and optimization of dynamic response
• Nonlinear structural design sensitivity analysis for path dependent problems. I: General theory
• Molecular dynamics study on mechanics of metal nanowire
• Design sensitivity analysis of structural systems
• Fast parallel algorithms for short-range molecular dynamics

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