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1. factorpol factorpol Public

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

   Python 4

2. dpolfit dpolfit Public

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

   Python 1

3. alphas-quicksteps alphas-quicksteps Public

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

   Python 1

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 31 14