BGS Hosted Metadata
Simulation details, force field parameters, and topology information for use in LAMMPS software for molecular dynamics simulations of polymer crystallisation at a surface
This dataset provides input files for LAMMPS open access molecular dynamics software ( https://www.lammps.org/ ) and contains simulation details, force field parameters, and topology information for polymer crystallisation at a surface that will enable a researcher to replicate the molecular dynamics simulations. Full details about this nonGeographicDataset can be found at https://doi.org/10.5285/25fc1140-07bf-424a-a32c-87dbba9c426a
Simple
- Date (Publication)
- 2024-05-17
- Citation identifier
- https://catalogue.ceh.ac.uk/id/25fc1140-07bf-424a-a32c-87dbba9c426a
- Citation identifier
- doi: / 10.5285/25fc1140-07bf-424a-a32c-87dbba9c426a
- Other citation details
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Wadkin-Snaith, D., Mulheran, P., Johnston, K. (2024). Simulation details, force field parameters, and topology information for use in LAMMPS software for molecular dynamics simulations of polymer crystallisation at a surface. NERC EDS Environmental Information Data Centre 10.5285/25fc1140-07bf-424a-a32c-87dbba9c426a
- Point of contact
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Organisation name Individual name Electronic mail address Role University of Strathclyde
Wadkin-Snaith, D.
Author University of Strathclyde
Mulheran, P. Author University of Strathclyde
Johnston, K. Author University of Strathclyde
Johnston, K.
Point of contact University of Strathclyde
EMAIL NOT PROVIDED
Owner NERC EDS Environmental Information Data Centre Custodian NERC EDS Environmental Information Data Centre Publisher
- Keywords
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- Modelling
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Polymers
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Surfaces
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Molecular dynamics simulations
- Access constraints
- Other restrictions
- Other constraints
- no limitations
- Use constraints
- Other restrictions
- Use constraints
- Other restrictions
- Other constraints
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If you reuse this data, you should cite: Wadkin-Snaith, D., Mulheran, P., Johnston, K. (2024). Simulation details, force field parameters, and topology information for use in LAMMPS software for molecular dynamics simulations of polymer crystallisation at a surface. NERC EDS Environmental Information Data Centre https://doi.org/10.5285/25fc1140-07bf-424a-a32c-87dbba9c426a
- Language
- English
- Character set
- UTF8
- Topic category
-
- Geoscientific information
- Distribution format
-
Name Version ASCII
txt
- Distributor contact
-
Organisation name Individual name Electronic mail address Role NERC EDS Environmental Information Data Centre
Distributor
- OnLine resource
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Protocol Linkage Name https://data-package.ceh.ac.uk/data/25fc1140-07bf-424a-a32c-87dbba9c426a Download the data
- OnLine resource
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Protocol Linkage Name https://data-package.ceh.ac.uk/sd/25fc1140-07bf-424a-a32c-87dbba9c426a.zip Supporting information
- Hierarchy level
- Non geographic dataset
- Other
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nonGeographicDataset
Conformance result
- Title
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Commission Regulation (EU) No 1089/2010 of 23 November 2010 implementing Directive 2007/2/EC of the European Parliament and of the Council as regards interoperability of spatial data sets and services
- Date (Publication)
- 2010-12-08
- Statement
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Input files were created by researchers. The model parameters were based on the well-known Kremer-Grest model and were modified to include an angle potential and some attractive non-bonded parameters as outlined in the publication: https://doi.org/10.1016/j.polymer.2023.126113
Metadata
- File identifier
- 25fc1140-07bf-424a-a32c-87dbba9c426a XML
- Metadata language
- English
- Character set
- 8859 Part 1
- Hierarchy level
- Non geographic dataset
- Hierarchy level name
-
nonGeographicDataset
- Date stamp
- 2025-11-21T09:41:20
- Metadata standard name
- UK GEMINI
- Metadata standard version
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2.3
- Metadata author
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Organisation name Individual name Electronic mail address Role NERC EDS Environmental Information Data Centre Point of contact
