FINDING REARRANGEMENT PATHWAYS

• Introduction
• A Double-ended Method: Nudged Elastic Band
• Optimisation of the Nudged Elastic Band
  • Quenched Velocity Verlet Minimiser
  • L-BFGS Minimiser
  
  
• A Single-ended Method: Eigenvector-following
• Results
  • Slow-response Quenched Velocity Verlet
  • Choice of the Force Constant
  • Comparison of SQVV and L-BFGS Minimisers for the MB Surface
  • Doubly Nudged Elastic Bands
  • Comparison of the DNEB/L-BFGS and DNEB/SQVV Methods for Permutational Isomerisations of LJ
  • A Revised Connection Algorithm
  • Applications to Isomerisation of LJ and LJ
  • A Dijkstra-based Selector
  • Applications to Tryptophan Zippers
  
  
• Summary