Easy Transition Path Sampling Methods: Flexible-Length Aimless Shooting and Permutation Shooting

Ryan Gotchy Mullen, Joan Emma Shea, Baron Peters

Research output: Contribution to journalArticlepeer-review

Abstract

We present new algorithms for conducting transition path sampling (TPS). Permutation shooting rigorously preserves the total energy and momentum of the initial trajectory and is simple to implement even for rigid water molecules. Versions of aimless shooting and permutation shooting that use flexible-length trajectories have simple acceptance criteria and are more computationally efficient than fixed-length versions. Flexible-length permutation shooting and inertial likelihood maximization are used to identify the reaction coordinate for vacancy migration in a two-dimensional trigonal crystal of Lennard-Jones particles. The optimized reaction coordinate eliminates nearly all recrossing of the transition state dividing surface.

Original languageEnglish (US)
Pages (from-to)2421-2428
Number of pages8
JournalJournal of Chemical Theory and Computation
Volume11
Issue number6
DOIs
StatePublished - Jun 9 2015
Externally publishedYes

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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