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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
Identifier
https://catalogue.ceh.ac.uk/id/25fc1140-07bf-424a-a32c-87dbba9c426a
Identifier
doi: / 10.5285/25fc1140-07bf-424a-a32c-87dbba9c426a
Other citation details
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
Author
  University of Strathclyde - Wadkin-Snaith, D.
Author
  University of Strathclyde - Mulheran, P.
https://orcid.org/0000-0002-9469-8010
Author
  University of Strathclyde - Johnston, K.
https://orcid.org/0000-0002-5817-3479
Point of contact
  University of Strathclyde - Johnston, K.
Owner
  University of Strathclyde
Custodian
  NERC EDS Environmental Information Data Centre
Publisher
  NERC EDS Environmental Information Data Centre
Access constraints
otherRestrictions Other restrictions
Other constraints
no limitations
Use constraints
otherRestrictions Other restrictions
Other constraints
This resource is available under the terms of the Open Government Licence
Use constraints
otherRestrictions Other restrictions
Other constraints
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
Metadata language
EnglishEnglish
Character set
utf8 UTF8
Topic category
  • Geoscientific information
Distribution format
  • ASCII ()

  • txt ()

Distributor
  NERC EDS Environmental Information Data Centre
OnLine resource
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Supporting information

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Hierarchy level
nonGeographicDataset Non geographic dataset
Other
nonGeographicDataset

Conformance result

Date (Publication)
2010-12-08
Statement
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
File identifier
25fc1140-07bf-424a-a32c-87dbba9c426a XML
Metadata language
EnglishEnglish
Character set
ISO/IEC 8859-1 (also known as Latin 1) 8859 Part 1
Hierarchy level
nonGeographicDataset Non geographic dataset
Hierarchy level name
nonGeographicDataset
Date stamp
2025-11-13T16:24:46
Metadata standard name
UK GEMINI
Metadata standard version
2.3
Point of contact
  NERC EDS Environmental Information Data Centre
Lancaster Environment Centre, Library Avenue, Bailrigg , Lancaster , LA1 4AP , UK
https://eidc.ac.uk/
 
 

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