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1. amber_tutorials amber_tutorials Public

   Some tutorials on how to use AMBER simulation package. Especially for Amber22+AmberTools23.

   Jupyter Notebook 14 3

2. freeenergy freeenergy Public

   Forked from samuelymei/freeenergy

   Jupyter Notebook 1

3. FEP-SPell-ABFE FEP-SPell-ABFE Public

   FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery

   Python 20 3

4. FEP-SPell-ABFE-benchmark FEP-SPell-ABFE-benchmark Public

   This repo contains some scripts and data information for FEP-SPell-ABFE-benchmark.

   Jupyter Notebook

5. mbar_wham mbar_wham Public

   Multistate Bennett Acceptance Ratio & Weighted Histogram Analysis Method

   Fortran 3

6. ErrorBP-NN ErrorBP-NN Public

   Implement the error backpropagation algorithm for neural network.

   Jupyter Notebook