RevelsMD: Reduced Variance Estimators of the Local Structure in Molecular Dynamics Article Swipe
Samuel W. Coles
,
Benjamin J. Morgan
,
Benjamin Rotenberg
·
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.48550/arxiv.2310.06149
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.48550/arxiv.2310.06149
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.
Related Topics
Concepts
Estimator
Zeitgeist
Python (programming language)
Molecular dynamics
Variance (accounting)
Statistical physics
Open source
Sampling (signal processing)
Computer science
Mathematics
Statistics
Physics
Chemistry
Computational chemistry
Programming language
Political science
Software
Business
Filter (signal processing)
Accounting
Computer vision
Law
Metadata
- Type
- preprint
- Language
- en
- Landing Page
- http://arxiv.org/abs/2310.06149
- https://arxiv.org/pdf/2310.06149
- OA Status
- green
- Cited By
- 1
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4387560768
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4387560768Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.48550/arxiv.2310.06149Digital Object Identifier
- Title
-
RevelsMD: Reduced Variance Estimators of the Local Structure in Molecular DynamicsWork title
- Type
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preprintOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2023Year of publication
- Publication date
-
2023-10-09Full publication date if available
- Authors
-
Samuel W. Coles, Benjamin J. Morgan, Benjamin RotenbergList of authors in order
- Landing page
-
https://arxiv.org/abs/2310.06149Publisher landing page
- PDF URL
-
https://arxiv.org/pdf/2310.06149Direct link to full text PDF
- Open access
-
YesWhether a free full text is available
- OA status
-
greenOpen access status per OpenAlex
- OA URL
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https://arxiv.org/pdf/2310.06149Direct OA link when available
- Concepts
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Estimator, Zeitgeist, Python (programming language), Molecular dynamics, Variance (accounting), Statistical physics, Open source, Sampling (signal processing), Computer science, Mathematics, Statistics, Physics, Chemistry, Computational chemistry, Programming language, Political science, Software, Business, Filter (signal processing), Accounting, Computer vision, LawTop concepts (fields/topics) attached by OpenAlex
- Cited by
-
1Total citation count in OpenAlex
- Citations by year (recent)
-
2023: 1Per-year citation counts (last 5 years)
- Related works (count)
-
10Other works algorithmically related by OpenAlex
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