Research Data supporting "Pathways for diffusion in the potential energy landscape of the network glass former SiO2", J. Chem. Phys. 147 (2017)
Repository URI
Repository DOI
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Type
Dataset
Change log
Authors
Niblett, S
Biedermann, M
Wales, DJ
de Souza, VK
Description
Archive files containing the input files and (where relevant) source code to reproduce data on the dynamics and energy landscape of supercooled silica. The main components of the repository are as follows: source code and input files for producing MD trajectories for binary Lennard-Jones and BKS silica systems as used in the code, python scripts for analysing these trajectories, source code for identifying cage-breaking transitions in quenched trajectories, input files for the Cambridge Energy Landscape Software used to generate the landscape databases, and scripts for analysing those databases.
Version
Software / Usage instructions
Source code and usage instructions for the MD simulation software and software to identify cage-breaking transitions is included within the archive.
Source code and documentation for the Cambridge Energy Landscape Software may be obtained from http://www-wales.ch.cam.ac.uk/OPTIM and http://www-wales.ch.cam.ac.uk/PATHSAMPLE/. Representative input files are provided in the archive. These should be used with OPTIM and PATHSAMPLE version 32288 (or later).
The modifications to the disconnectionDPS program required to produce the fragmentary disconnectivity graphs shown in the paper are not yet part of the publicly-available version, so source code for a modified version is provided in this archive.
Detailed instruction on the use of all the software mentioned above, and an example workflow to reproduce the analysis in the paper, are provided in the README.txt file within the archive.
Keywords
Glass Transition, Strong and Fragile Liquids, Silica, Energy Landscape, Diffusion
Publisher
Sponsorship
Engineering and Physical Sciences Research Council (EP/N035003/1)