Implementation of the blue moon ensemble method

Abstract

The blue moon ensemble method (Carter et al., 1989, Ghem. Phys. Lett. 156, 472; Sprik & Ciccotti, 1998, J. Chem. Phys. 109, 7737) calculates the free energy profile of a chemical reaction along a specified reaction coordinate. The explicit algorithms for two simple reaction coordinates ("distance between two particles" and "difference between two distances") are derived. The derived algorithms are presented by Fortran-like codes to facilitate their implementation in arbitrary programs. Copyright 2007 Chem-Bio Informatics Society.