Simulation details, force field parameters, and topology information for use in LAMMPS software for molecular dynamics simulations of polymer crystallisation at a surface

Name: Simulation details, force field parameters, and topology information for use in LAMMPS software for molecular dynamics simulations of polymer crystallisation at a surface
Published: 2024-05-17

Download data Supporting docs Cite this dataset

PLEASE NOTE: By accessing or using this dataset, you agree to the terms of the relevant licence agreement(s). You will ensure that this dataset is cited in any publication that describes research in which the data have been used.

This dataset is available under the terms of the Open Government Licence

Download the data

https://doi.org/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.

Publication date: 2024-05-17

11 downloads *

555 views *

More information

View numbers valid from 17 May 2024 Download numbers valid from 20 June 2024 (information prior to this was not collected)

Formats

ASCII, txt

Provenance & quality

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

Licensing and constraints

This dataset is available under the terms of the Open Government Licence

Cite this dataset as:

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

BibTeX RIS