Tutorial

Modules:

Contents:

• Muller Brown potential
• Müller Brown I
  • Construction of a pathway
  • Potential calculation
  • Visualization
  • Direct Action Optimization
• Müller Brown II
  • Previously on Müller Brown I
  • Müller Brown II
  • Pathway optimization on the sine components.
  • Results in the previous example, Müller Brown I
  • Database construction
  • Gaussian Potential
  • Pathway optimization perfomed
• GPAO I
  • Pathway optimization on the projected space.
  • Iteration reduced from 1100 to
  • Database construction
  • Gaussian Potential
  • Pathway optimization perfomed
• Gaussian process action optimization
  • Muller Brown GPAO
  • Iteration reduced from 1100 to
  • Database construction
  • Gaussian Potential
  • Pathway optimization perfomed
• Alanine dipeptide
  • Inverse Projector
  • Trajectory writing
  • VASP calculator
  • Atomic model
  • Paths construction
  • Effective mass
  • VASP Alanine dipeptide with velocity applied