Incorporating surface polarization effects into large-scale coarse-grained molecular dynamics simulation

DOI10.1016/j.cpc.2019.03.006OpenAlexW2924683921WikidataQ128179311 ScholiaQ128179311MaRDI QIDQ2696461

Debarshee Bagchi, Trung Dac Nguyen, Monica Olvera de la Cruz, Francisco J. Solis, Honghao Li

Publication date: 14 April 2023

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

Full work available at URL: https://doi.org/10.1016/j.cpc.2019.03.006

zbMATH Keywords

electrostaticssurface polarizationcoarse-grained molecular dynamics

Mathematics Subject Classification ID

Fluid mechanics (76-XX) Classical thermodynamics, heat transfer (80-XX)

Related Items (2)

LAMMPS -- a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales ⋮ HSMA: an \(O(N)\) electrostatics package implemented in LAMMPS

Cites Work

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• Efficient algorithms for electrostatic interactions including dielectric contrasts
• Comparison of efficient techniques for the simulation of dielectric objects in electrolytes
• Fast parallel algorithms for short-range molecular dynamics

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