25fc1140-07bf-424a-a32c-87dbba9c426a English ISO/IEC 8859-1 (also known as Latin 1) nonGeographicDataset nonGeographicDataset NERC EDS Environmental Information Data Centre Lancaster Environment Centre, Library Avenue, Bailrigg Lancaster LA1 4AP UK info@eidc.ac.uk https://eidc.ac.uk/ EIDC website The Environmental Information Data Centre (EIDC) is the UK's national data centre for terrestrial and freshwater sciences. information pointOfContact 2025-11-21T09:41:20 UK GEMINI 2.3 Simulation details, force field parameters, and topology information for use in LAMMPS software for molecular dynamics simulations of polymer crystallisation at a surface 2024-05-17 publication https://catalogue.ceh.ac.uk/id/25fc1140-07bf-424a-a32c-87dbba9c426a 10.5285/25fc1140-07bf-424a-a32c-87dbba9c426a doi: 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 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 Wadkin-Snaith, D. University of Strathclyde dominic.wadkin-snaith@strath.ac.uk author Mulheran, P. University of Strathclyde paul.mulheran@strath.ac.uk https://orcid.org/0000-0002-9469-8010 ORCID record ORCID is an open, non-profit, community-driven effort to create and maintain a registry of unique researcher identifiers and a transparent method of linking research activities and outputs to these identifiers. information author Johnston, K. University of Strathclyde karen.johnston@strath.ac.uk https://orcid.org/0000-0002-5817-3479 ORCID record ORCID is an open, non-profit, community-driven effort to create and maintain a registry of unique researcher identifiers and a transparent method of linking research activities and outputs to these identifiers. information author Johnston, K. University of Strathclyde karen.johnston@strath.ac.uk pointOfContact University of Strathclyde EMAIL NOT PROVIDED owner NERC EDS Environmental Information Data Centre info@eidc.ac.uk custodian NERC EDS Environmental Information Data Centre info@eidc.ac.uk publisher Modelling Polymers Surfaces Molecular dynamics simulations otherRestrictions no limitations otherRestrictions This resource is available under the terms of the Open Government Licence otherRestrictions 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 English utf8 geoscientificInformation ASCII txt NERC EDS Environmental Information Data Centre info@eidc.ac.uk distributor https://data-package.ceh.ac.uk/data/25fc1140-07bf-424a-a32c-87dbba9c426a Download the data Download a copy of this data download https://data-package.ceh.ac.uk/sd/25fc1140-07bf-424a-a32c-87dbba9c426a.zip Supporting information Supporting information available to assist in re-use of this dataset information nonGeographicDataset nonGeographicDataset 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 2010-12-08 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