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Created Workflow for running Simulations with Ionic Liquids #29

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Argon1999 wants to merge 4 commits into mosdef-hub:master from Argon1999:master

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

Argon1999 added 4 commits

June 16, 2020 19:13


          Made workflow for Emim and TF2n system using KPL

f361ec7


          Added conclusion to kpl_emim_tf2n.ipynb

3ae82b4


          Reset to a previous commit and added updated Jupyter notebook

b9713a6


          Add further remarks

df434c8

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