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1. deGrootLab/GrandFEP deGrootLab/GrandFEP Public

   Alchemical Free Energy Calculations with Grand Canonical Ensemble

   Python 13

2. pmx_NCMC pmx_NCMC Public

   Add Nonequilibrium Candidate Monte Carlo to pmx free energy calculation

   Jupyter Notebook 2 1

3. deGrootLab/Charge_Scaling_in_Potassium_Channel_Simulations_paper deGrootLab/Charge_Scaling_in_Potassium_Channel_Simulations_paper Public

   Force field and structure file used in Charge Scaling in Potassium Channel Simulations: Conductance, Ion Occupancy, Voltage Response, and Selectivity

   Jupyter Notebook 6 1

4. Learning-Computation-with-Chenggong Learning-Computation-with-Chenggong Public

   Jupyter Notebook 40 10

5. SearchGPT SearchGPT Public

   Use openAI GPT API to enhance search result

   Jupyter Notebook 6

6. GMTKN55 GMTKN55 Public

   reproduce the benchmark from DOI:10.1039/C7CP04913G

   Jupyter Notebook 5