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sgill2's Projects

blues icon blues

Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling

chemcoord icon chemcoord

A python module for manipulating cartesian and internal coordinates.

mdtraj icon mdtraj

A modern, open library for the analysis of molecular dynamics trajectories

openmmtools icon openmmtools

An OpenMM toolkit with test systems, integrators, and alchemical support

perses icon perses

Experiments with expanded ensembles to explore chemical space

smarty icon smarty

SMARTS-based atom typing exploration tool

solarized icon solarized

precision color scheme for multiple applications (terminal, vim, etc.) with both dark/light modes

yank icon yank

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

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