Andres Monreal Hernandez

FEPCert: An Open-Source Toolkit for Quality-Control, Phase Space Overlap, and Thermodynamic Cycle Closure Certification of Alchemical Free Energy Simulations

FEPCert checks alchemical free-energy calculations and perturbation networks: thermodynamic integration (including paths in which several lambda components change) and BAR, the two-state MBAR overlap of neighbouring states, the agreement of TI with BAR on the same states (quadrature error), time convergence, and the cl...