arXiv Open Access 2023

RevelsMD: Reduced Variance Estimators of the Local Structure in Molecular Dynamics

Samuel W. Coles Benjamin J. Morgan Benjamin Rotenberg

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Abstrak

RevelsMD is a new open source Python library, which uses reduced variance force sampling based estimators to calculate 3D particle densities and radial distribution functions from molecular dynamics simulations. This short note describes the scientific background of the code, its utility and how it fits within the current zeitgeist in computational chemistry and materials science.

Topik & Kata Kunci

physics.comp-ph cond-mat.mtrl-sci physics.chem-ph

Penulis (3)

Samuel W. Coles

Benjamin J. Morgan

Benjamin Rotenberg

Format Sitasi

APA MLA BibTeX

Coles, S.W., Morgan, B.J., Rotenberg, B. (2023). RevelsMD: Reduced Variance Estimators of the Local Structure in Molecular Dynamics. https://arxiv.org/abs/2310.06149

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Informasi Jurnal

Tahun Terbit: 2023
Bahasa: en
Sumber Database: arXiv
Akses: Open Access ✓