화학공학소재연구정보센터
Chemical Physics Letters, Vol.699, 255-260, 2018
An improved reaction path optimization method using a chain of conformations
The efficient fast path optimization (FPO) method is proposed to optimize the reaction paths on energy surfaces by using chains of conformations. No artificial spring force is used in the FPO method to ensure the equal spacing of adjacent conformations. The FPO method is applied to optimize the reaction path on two model potential surfaces. The use of this method enabled the optimization of the reaction paths with a drastically reduced number of optimization cycles for both potentials. It was also successfully utilized to define the MEP of the isomerization of the glycine molecule in water by FPO method. (C) 2018 Elsevier B.V. All rights reserved.