Beast code in Giters

sgill2's repositories

A primer on software development best practices for computational chemistry

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

Language:PythonMIT000

A python module for manipulating cartesian and internal coordinates.

Language:PythonLGPL-3.0010

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

Language:CLGPL-2.1010

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

Language:PythonMIT020

Experiments with expanded ensembles to explore chemical space

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A starting template for Python programs

Language:PythonBSD-3-Clause010

SMARTS-based atom typing exploration tool

Language:OpenEdge ABLMIT010

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

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

Language:PythonMIT010