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Pinned

  1. factorpol factorpol Public

    A Fast Atom-Centered Typed Isotropic Ready-to-use Polarizable Electrostatic Model. Factor-Pol Model

    Python 3

  2. dpolfit dpolfit Public

    A package to derive and use the fast polarizable force field developed in Michael Gilson group at UCSD.

    Python

  3. alphas-quicksteps alphas-quicksteps Public

    Fit atomic polarizabilities using SMARTS patterns to reference QM ESP data.

    Python

  4. factorpol-benchmarks-scripts factorpol-benchmarks-scripts Public

    Scripts to set up and run benchmarking calculations using factorpol electrostatic model.

    Python

  5. openff-recharge openff-recharge Public

    Forked from openforcefield/openff-recharge

    An automated framework for generating optimized partial charges for molecules. Modifying some modules to include direct polarization.

    Python

  6. GilsonLabUCSD/pAPRika GilsonLabUCSD/pAPRika Public

    Advanced toolkit for binding free energy calculations

    Python 29 14