화학공학소재연구정보센터
Journal of Chemical Physics, Vol.118, No.21, 9563-9571, 2003
A temperature-dependent nudged-elastic-band algorithm
In this paper we present a method to introduce temperature corrections to a minimum-energy reaction path. The method is based on the maximization of the flux for the Smoluchowski equation and it is implemented using a nudged-elastic-band algorithm. We present the results of applying the algorithm to transitions in three systems-the three-well potential, the alanine dipeptide, and a molecular ratchet-and also remark on some points related to the location of temperature-dependent paths and the nature of the transition state. (C) 2003 American Institute of Physics.