A growing string method that find minimum energy pathways and transition states without the requirement of an initial guess for the pathway was discussed. The growing string method was compared to the string method and to the nudged elastic band method by using the alanine dipeptide rearrangement. It was found that the interpolated pathways grows inward from the product and reactant state toward the transition state. Anlaysis shows that the growing string method rapidly converged to a realistic saddle point estimate.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry