Method for free-energy calculations using iterative techniques

Abstract

We present here a new iterative technique for reliable estimation of multidimensional free energy and potential of mean force (PMF) values by computer simulation. This method is an extension of the weighted histogram analysis method [S. Kumar et al., J. Comp. Chem., 13, 1011, (1992)]. We have tested the technique by generating free-energy-based Ramachandran plots and by computing the PMF values for end-to-end distances for several polypeptides using the ECEPP/2 and AMBER force fields. © 1996 by John Wiley & Sons, Inc.