THE MAXFLUX ALGORITHM FOR CALCULATING VARIATIONALLY OPTIMIZED REACTION PATHS FOR CONFORMATIONAL TRANSITIONS IN MANY-BODY SYSTEMS AT FINITE-TEMPERATURE

An algorithm for the calculation of reaction paths between known react ant and product states in systems of low or high dimension is describe d, The optimal reaction path is defined as the path of maximum Aux for a diffusive dynamics assuming isotropic friction. The resulting react ion path is temperature dependent and independent of the magnitude of the friction, Comparison is made with a number of algorithms designed for the calculation of minimum-energy reaction paths. Applications to two model potentials and an extended atom model of a dipeptide are pre sented. The applications demonstrate the ability of the algorithm to i solate a temperature-dependent optimal reaction path for a high dimens ional molecular system. (C) 1997 American Institute of Physics.