Stars
Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
Protein-Ligand Benchmark Dataset for Free Energy Calculations
OpenMM testbed for constant-pH methodologies.
Tool collection to integrate and mix OpenEye and OpenMM
Chemical perception tree automated exploration tool.
Tools for open forcefield development
Datasets for open forcefield parameterization and development
For discussing and aggregating data for force field development
A stripped-down set of just antechamber, sqm, and tleap.
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.