Pinned Repositories
2020-software-fellow-posters
adaptive_sampling
alchemical-best-practices
Best practice document for alchemical free energy calculations going to livecoms journal
cmake-tutorial
Hands-on exercises for a brief CMake tutorial
coronavirus
Folding@home COVID-19 efforts
covid-moonshot
Scripts and input files associated with docking and free energy calculations for the COVID Moonshot
DiffNet
drugbandit
Bayesian bandit for free energy simulations
hannahbrucemacdonald's Repositories
hannahbrucemacdonald/FreeSolv
Experimental and calculated small molecule hydration free energies
hannahbrucemacdonald/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
hannahbrucemacdonald/yank
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.