Optimizing the switching function for nonequilibrium free-energy calculations: an on-the-fly approach.


Using nonequilibrium switching simulations to determine the free-energy difference between two thermodynamic states has gained tremendous popularity since Jarzynski's identity was proposed. The efficiency of a nonequilibrium switching simulation depends on the switching function. A well selected switching function can significantly minimize the associated… (More)
DOI: 10.1063/1.3126602