Replica Exchange with Flexible Timing

This dataset contains simulation output used to validate two implementations of Replica Exchange with Flexible Timing (REFT): Hamiltonian REFT (HREFT-MD) and Temperature REFT (TREFT-MD)Hydration free energies (hydration_free_energies.csv): Hydration free energies (ΔG, kcal/mol) for a set of small molecules, computed with HREFT-MD, standard FEP, RE with 100% exchange rate, and Transformato reference values at multiple simulation lengths (0.05–1 ns/window). SAMPL8 binding free energies (SAMPL8.csv): Binding free energies (ΔG, kcal/mol) for CB8 host–guest intercations from the SAMPL8 challenge, comparing HREFT-MD and standard FEP at multiple simulation lengths (0.05–3 ns/window). Conformational sampling — Ala5 (dihedral_angles_ala5.log): Backbone dihedral angles from TREFT-MD simulations of alanine pentapeptide (Ala)₅. Conformational sampling — GAMGPSYG(RS)₈ (dihedral_angles_RS8.log, distance_RS8.log, Rg_RS8.xvg): Backbone dihedral angles, end-to-end distances, and radius of gyration from TREFT-MD simulations of the 24-residue peptide GAMGPSYG(RS)₈.