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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 14 2

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

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

    Shell

  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