Adaptive integration method for Monte Carlo simulations.
We present an adaptive sampling method for computing free energies, radial distribution functions, and potentials of mean force. The method is characterized by simplicity and accuracy, with the added advantage that the data are obtained in terms of quasicontinuous functions. The method is illustrated and tested with simulations on a high density fluid, including a stringent consistency test involving an unusual thermodynamic cycle that highlights its advantages.
Fasnacht
Marc
M
Physics Department, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA. mf5k@andrew.cmu.edu
Swendsen
Robert H
RH
Rosenberg
John M
JM
D000465:Algorithms; D001703:Biophysics / Q000379:methods*; D015233:Models, Statistical; D008962:Models, Theoretical; D009010:Monte Carlo Method; D013816:Thermodynamics