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1. GilsonLabUCSD/pAPRika GilsonLabUCSD/pAPRika Public

   Advanced toolkit for binding free energy calculations

   Python 32 14

2. manubot manubot Public

   Forked from manubot/manubot

   The manuscript bot for automated scholarly publishing

   Python

3. nonequilibrium-master nonequilibrium-master Public

   Nonequilibrium kinetic modeling of amino acid rotary motors

   Jupyter Notebook 1 1

4. openforcefield openforcefield Public

   Forked from openforcefield/openff-toolkit

   Open Forcefield Group tools

   Jupyter Notebook

5. smirnoff-host-guest smirnoff-host-guest Public

   Host-guest binding calculations with the SMIRNOFF99Frosst force field

   Jupyter Notebook 2

6. smirnoff-host-guest-simulations smirnoff-host-guest-simulations Public

   Host-guest binding free energy calculations (mostly setup and analysis) using SMIRNOFF99Frosst.

   Jupyter Notebook 1 3