New potential model for molecular dynamic simulation of liquid HF. I—Parameter optimization for charge equilibration method

DOI10.1080/08927020500231817zbMATH Open1074.81611OpenAlexW2107764619MaRDI QIDQ5697348FDOQ5697348

Authors: E. Bourasseau, Jean-Bernard Maillet, L. Mondelain, P.-M. Anglade 

Publication date: 17 October 2005

Published in: Molecular Simulation (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1080/08927020500231817

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zbMATH Keywords

parameter optimizationelectrostatic potentialcharge equilibration methodfluctuating charges

Mathematics Subject Classification ID

Variational principles of physics (49S05) Molecular physics (81V55)

Cites Work

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Cited In (4)

• Two improved electronegativity equalization methods for charge distribution in large scale non-uniform system
• DRF90: a polarizable force field
• Optimal Site Charge Models for Molecular Electrostatic Potentials
• Net-Q model with charge transfer and polarization for molecular dynamics

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