The various archives in this repository contain instructions, source code and example input to reproduce all the data used in "Pathways for diffusion in the potential energy landscape of the network glass former SiO2", J. Chem. Phys. 147, 152726 (2017).

The workflow used for the paper was as follows:

- Generate initial BLJ and silica trajectories using the input in BLJ_MD_code and Silica_MD_code

- Calculate full-time and reduced-time diffusion constants using the python scripts provided in Diffusion_analysis_scripts (note that all calculations in this project were performed using python version 2.7.6)

- Quench the MD trajectories into Inherent Structure trajectories on the potential energy landscape using the input provided in Quenching_MD_trajectories.

- Identify cage breaks in the quenched trajectories (Cage_Break_code) and use these to compute cage-breaking diffusion constants and statistical properties of cage breaks

- Explore the potential energy landscapes of BLJ and silica - full explanation given in the README file for CELS_input_and_output.

- The final landscape databases for BLJ and silica are provided in separate folders for ease of access.

We hope that this repository is reasonably complete. However, some of the intermediate output files (notably the MD trajectories produced for BLJ) are exceptionally large and have been omitted on practical considerations. If you particularly need one of these files, or indeed anything else pertaining to this paper the authors will be happy to assist you. Please contact dw34@cam.ac.uk for information.