RPMD User Guide TOC

RPMDrate User’s Guide

• 1. Introduction to RPMDrate
  • 1.1. What is RPMD?
  • 1.2. License
  • 1.3. References
• 2. Installing RPMDrate
  • 2.1. Installation
  • 2.2. Dependencies
  • 2.3. Compilation
  • 2.4. Local installation of Python
• 3. Creating an RPMDrate input file
  • 3.1. Define the potential energy surface
  • 3.2. Define the bimolecular reactants
  • 3.3. Define the transition state dividing surface
  • 3.4. Define the thermostat
  • 3.5. Generate initial umbrella configurations
  • 3.6. Define the umbrella integration parameters
  • 3.7. Biased sampling
  • 3.8. Calculate the potential of mean force
  • 3.9. Calculate the transmission coefficient
  • 3.10. Compute the ring polymer rate coefficient
• 4. Exposing an external potential to Python
  • 4.1. Define the Fortran interface
  • 4.2. Define the f2py wrapper module
  • 4.3. Compile the Python wrapper
• 5. Running RPMDrate
  • 5.1. Browsing RMPDrate output files