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A Guide to Computing Interfacial Properties of Fluids from Molecular Simulations

This guide is focused on techniques to use, as well as pitfalls to avoid, when performing molecular simulation to obtain interfacial properties of fluid systems.

The supplementary folder contains several example cases that can be run to reproduce results from the manuscript, as described in the BPIPMDS-supplementary.pdf file.

List of Authors

  • Erich A. Müller, Imperial College London, London SW7 2AZ, United Kingdom
  • Åsmund Ervik, SINTEF Energy Research, NO-7465 Trondheim, Norway
  • Andres Mejía, Departamento de Ingeniería Química, Universidad de Concepcíon, Concepcíon 4089100, Chile

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Paper writing as code development

This paper is being developed as a living document, open to changes from the community. You can read more about the concept of writing a paper in the same way one would write software code in the essay "Paper writing as code development". If you have comments or suggestions, we welcome them! Please submit them as issues to this GitHub repository so they can be recorded and given credit for the contribution. Specific changes can be proposed via pull requests.

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Best Practices for Computing Interfacial Properties from Molecular Dynamics Simulations

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