AToM-OpenMM input files for the calculations reported in the paper: What to Make of Zero: Resolving the Statistical Noise from Conformational Reorganization in Alchemical Binding Free Energy Estimates with Metadynamics Sampling
Includes inputs - protein, ligands, and complexes for ATM self-RBFE runs.
Includes inputs - protein, ligands and complexes for ATM self-RBFE runs with metadynamics-derived torsional biasing potentials.
Includes simulation input files for the metadynamics calculations in solution to obtain the torsional flattening biasing potentials (it contains the collected bias potentials as well).
Includes control files and structure inputs of the complexes with torsional restraints to calculate ligand reorganization free energies.