choderalab / yank Star 177 Code Issues Pull requests An open, extensible Python framework for GPU-accelerated alchemical free energy calculations. python molecular-dynamics openmm molecular-dynamics-simulation drug-discovery free-energy free-energy-perturbation alchemical-free-energy-calculations mskcc alchemical Updated Jul 6, 2023 Python
SimonBoothroyd / absolv Star 19 Code Issues Pull requests Absolute solvation free energy calculations with OpenFF and OpenMM openmm hydration solvation free-energy non-equilibrium alchemical openff Updated Jan 16, 2024 Python
Gromweld / AlchemicalSolutions Star 0 Code Issues Pull requests Repository for the quest "Alchemical Solutions" written by Gromweld story quest worm crossover alchemical exalted alchemical-exalted Updated Apr 11, 2019