Weighted Ensemble-based string method

This project contains a number of examples illustrating the Weighted Ensemble-based string method, and the code used in:

J.L. Adelman, M. Grabe. ”Simulating rare events using a Weighted Ensemble-based string method” J. Chem. Phys. 138, 044105 (2013) DOI:10.1063/1.4773892 [PDF]

WESTPA String Method plugin

• Activating the plugin
• String Method parameters

Example Systems

• Installation
  • Obtaining the code
  • Dependencies
  • Setup
• Dickson Periodic Potential
  • Running conventional simulations
  • Running Weighted Ensemble simulations
  • Analyzing data
  • Generating figures
• Dickson Ring Potential
  • Running conventional simulations
  • Running Weighted Ensemble simulations
  • Analyzing data
  • Generating figures
• Elastic Network Model
  • Running Weighted Ensemble simulations
  • Analyzing data
  • Generating figures