Published by the American Physical Society through the American Institute of Physics
Physical Review E, Statistical, nonlinear, and soft matter physics vol:71 issue:5
We introduce a method to evaluate simultaneously the reaction rate constant and the free energy profile of a process in a complex environment. The method employs the partial path transition interface sampling technique we recently developed for the calculation of rate constants in diffusive systems. We illustrate the applicability of the technique by studying a simple dimer in a repulsive fluid, and show that the free energy can be obtained at no additional computational cost.