NERC Data Catalogue Service
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
- 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
- Access constraints
- otherRestrictions Other restrictions
- Other constraints
- no limitations
- Use constraints
- otherRestrictions Other restrictions
- 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
()
-
ASCII
()
- OnLine resource
-
Download the data
Download a copy of this data
- OnLine resource
-
Supporting information
Supporting information available to assist in re-use of this dataset
- 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/
