Histogram reweighting method for dynamic properties.
The histogram reweighting technique, widely used to analyze Monte Carlo data, is shown to be applicable to dynamic properties obtained from molecular dynamics simulations. The theory presented here is based on the fact that the correlation functions in systems in thermodynamic equilibrium are averages over initial conditions of trajectory functions, the latter depending on the volume of the system, the total number of particles, and the classical Hamiltonian. Thus, the well-known histogram reweighting method can be almost straightforwardly applied to reconstruct the probability distribution of initial states at different thermodynamic conditions, without extra computational effort. Correlation functions and transport coefficients are obtained with this method from few simulation data sets.
Nieto-Draghi
Carlos
C
Departament d'Enginyeria Química, ETSEQ, Universitat Rovira i Virgili, Tarragona, Spain.
Pérez-Pellitero
Javier
J
Avalos
Josep Bonet
JB