Pinned Repositories
blues
Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
chemcoord
A python module for manipulating cartesian and internal coordinates.
gtools
LabStuff
mc
mdtraj
A modern, open library for the analysis of molecular dynamics trajectories
openmmtools
An OpenMM toolkit with test systems, integrators, and alchemical support
perses
Experiments with expanded ensembles to explore chemical space
python_template
A starting template for Python programs
software-development
A primer on software development best practices for computational chemistry
sgill2's Repositories
sgill2/software-development
A primer on software development best practices for computational chemistry
sgill2/blues
Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
sgill2/chemcoord
A python module for manipulating cartesian and internal coordinates.
sgill2/gtools
sgill2/LabStuff
sgill2/mc
sgill2/mdtraj
A modern, open library for the analysis of molecular dynamics trajectories
sgill2/openmmtools
An OpenMM toolkit with test systems, integrators, and alchemical support
sgill2/perses
Experiments with expanded ensembles to explore chemical space
sgill2/python_template
A starting template for Python programs
sgill2/smarty
SMARTS-based atom typing exploration tool
sgill2/solarized
precision color scheme for multiple applications (terminal, vim, etc.) with both dark/light modes
sgill2/tutorial
sgill2/yank
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.