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...There are also instructions provided in case you are running these analyses via a computing cluster/Slurm workload manager.
You can choose to go through the workflow using either an Rmd script, an html file, or a PDF, or via the homepage link provided.
If you have questions or concerns, please don't hesitate to reach out. Thanks!
**(9 march 2016) this project is continued on github : http://jaapkroe.github.io/polypy **
Python script to analyze (shortest-path) rings in structures read from xyz-files. It can be useful for example to identify defects in crystal structures or molecules.
Unix-based preparation and analysis toolbox for molecular simulations
...Concepts for efficiently storing and analysing large files in conjunction with graphical visualization and numerical data processing are presented in a Manual.
A documented script collection that allows reproducing all simulations and analysis results presented in the Doctoral thesis of the author.