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Created Workflow for running Simulations with Ionic Liquids #29

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Created Workflow for running Simulations with Ionic Liquids #29

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@Argon1999 Argon1999 commented Jun 19, 2020

Contains:

  • Jupyter Notebook which acts as a workbook taking people through how to run through a Simulation with Ionic Liquids.
  • kpl.xml file for ease of reference. Also ilforcefields the repository it's taken from is Private.
  • Some pre-computed results which we use for analysis.
  • mdp_files for Gromacs
  • mol2 files to build the system
    -requirements.txt

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review-notebook-app bot commented Apr 28, 2021

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