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/cmake-tutorial
Hands-on exercises for a brief CMake tutorial
hannahbrucemacdonald/DiffNet
hannahbrucemacdonald/2020-software-fellow-posters
hannahbrucemacdonald/adaptive_sampling
hannahbrucemacdonald/alchemical-best-practices
Best practice document for alchemical free energy calculations going to livecoms journal
hannahbrucemacdonald/coronavirus
Folding@home COVID-19 efforts
hannahbrucemacdonald/covid-moonshot
Scripts and input files associated with docking and free energy calculations for the COVID Moonshot
hannahbrucemacdonald/drugbandit
Bayesian bandit for free energy simulations
hannahbrucemacdonald/endstate_pdbs
hannahbrucemacdonald/fep-benchmark
Benchmark set for relative free energy calculations.
hannahbrucemacdonald/git_bootcamp
Repository for Git tutorial for MolSSI Software Fellows
hannahbrucemacdonald/hannahbrucemacdonald.github.io
hannahbrucemacdonald/Input_TI
hannahbrucemacdonald/molssi_bootcamp
repo for the git tutorial at molssi
hannahbrucemacdonald/molssi_project
cookiecutter example
hannahbrucemacdonald/niacin
Enrich your data
hannahbrucemacdonald/oop_bootcamp19
hannahbrucemacdonald/openmm-forcefields
CHARMM and AMBER forcefields for OpenMM
hannahbrucemacdonald/openmmtools
An OpenMM toolkit with test systems, integrators, and alchemical support
hannahbrucemacdonald/perses
Experiments with expanded ensembles to explore chemical space
hannahbrucemacdonald/perses-results
Minimal output from perses relative free energy calculations
hannahbrucemacdonald/perses_jacs_systems
Prepared JACS systems for use with Perses and anything OpenMM
hannahbrucemacdonald/polarisation_endstates
hannahbrucemacdonald/QCElemental
Periodic table, physical constants, and molecule parsing for quantum chemistry.
hannahbrucemacdonald/QCFractal
A distributed compute and database platform for quantum chemistry.
hannahbrucemacdonald/RBFE
hannahbrucemacdonald/relative-paper
results for benchmarking perses
hannahbrucemacdonald/SAMS_vs_repex
hannahbrucemacdonald/scikit-learn
scikit-learn: machine learning in Python
hannahbrucemacdonald/YEATS