Reweighting non-equilibrium steady-state dynamics along collective variables

Computer simulations generate microscopic trajectories of complex systems at a single thermodynamic state point. We recently introduced Maximum Caliber (MaxCal) approach for dynamical reweighting. Our mapped these to Markovian description on the configurational coordinates, and reweighted path probabilities as function external forces. Trajectory can be dynamically both from equilibrium or non-equilibrium steady states. As system's dimensionality increases, an exhaustive microtrajectories becomes prohibitive--even with assumption. Instead we reduce space collective variables (CVs). Going CV space, define local entropy productions derived configurationally averaged mean The production is shown suitable constraint MaxCal states expressed CVs. test reweighting procedure two systems: particle subject two-dimensional potential coarse-grained peptide. CV-based expands larger systems, static properties, across large range driving