Liangyue (Willa) Wang's repositories
MPIDOpenMMPlugin
OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.
openff-evaluator
A physical property evaluation toolkit from the Open Forcefield Consortium.
openff-recharge
An automated framework for generating optimized partial charges for molecules. Modifying some modules to include direct polarization.
alphas-quicksteps
Fit atomic polarizabilities using SMARTS patterns to reference QM ESP data.
factorpol-benchmarks-scripts
Scripts to set up and run benchmarking calculations using factorpol electrostatic model.
openff-interchange
A project (and object) for storing, manipulating, and converting molecular mechanics data.
lj-mmcmd
A simple implementation of Metropolis Monte Carlo (MC) simulations and Molecular Dynamics (MD) simulations for Lennard-Jones (LJ) particles.
pAPRika
Advanced toolkit for binding free energy calculations