Research Data supporting "Effects of random pinning on the potential energy landscape of a supercooled liquid", J. Chem. Phys. 149 , 114503 (2018)
Repository URI
Repository DOI
Type
Dataset
Change log
Authors
Niblett, S
de Souza, Vanessa K
Jack, Robert L
Wales, David J
Description
Computer code and input files used to study the effects of random particle pinning on the structure and organisation of the potential energy landscape for a supercooled liquid. We also provide most of the output data used in the paper, but some databases are too large and have been omitted. The code and input data provided here should be sufficient to reproduce most or all of the results presented in the paper. Please contact the authors if you require access to the exact data sets used to generate our figures and we will be happy to provide them.
Version
Software / Usage instructions
Exploration of potential energy landscapes was performed using a modified version of the python energy landscape explorer (pele - https://github.com/pele-python/pele). The exact version of pele used in this project is provided as an archive within this repository.
This archive includes installation instructions for linux and Mac OSs, and some general information about using the software package. Further documentation is available at https://pele-python.github.io/pele/index.html.
Several auxiliary python packages will be required (details in the installation instructions) but all required software is open source.
Disconnectivity graphs were produced using DISCONNECTIONDPS, part of the Cambridge Energy Landscape Software package. The exact version of this program used in the project is provided as an archive, together with instructions on using it alongside pele.
The repository consists of several .tar.gz zipped folders. Once decompressed, most of the files are either plaintext readme files, or python source code (.py) files. Both may be read and edited with any standard text editor. Other file formats are explained in the associated readme files.
Keywords
Energy Landscape, Supercooled Liquid, Random Pinning, Random Pinning Glass Transition, Python Energy Landscape Explorer
Publisher
Sponsorship
Engineering and Physical Sciences Research Council (EP/N035003/1)