openff-interchange
A project (and object) for storing, manipulating, and converting molecular mechanics data.
https://github.com/choderalab/openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
open3spn2
An implementation of the 3SPN2 and 3SPN2.C coarse-grained DNA forcefields in OpenMM
https://github.com/choderalab/saltswap
Package to fluctuate the number of counterions in an OpenMM simulation
https://github.com/choderalab/saltswap-results
Repository for the results of saltswap that are necessary for a first publication
https://github.com/choderalab/yank
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
https://github.com/choderalab/integrator-benchmark
Code for enumerating and evaluating numerical methods for Langevin dynamics using near-equilibrium estimates of the KL-divergence. Accompanies https://doi.org/10.3390/e20050318
https://github.com/bbye98/mdhelper
A batteries-included toolkit of analysis modules and helper functions for molecular dynamics (MD) simulations.