Created Workflow for running Simulations with Ionic Liquids

mosdef-hub / mosdef-workflows

Sample molecular simulation workflows using a MoSDeF and community tools

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Open Argon1999 opened 4 years ago

Argon1999 commented 4 years ago

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

review-notebook-app[bot] commented 3 years ago

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