PATHSAMPLE

A driver for OPTIM to create stationary point databases using discrete path sampling and perform kinetic analysis. PATHSAMPLE is currently documented for two versions, 2.0 and 2.1.

Tutorials

These tutorials are under development. Please correct any mistakes you find and, of course, feel free to add more!

• Finding an initial path between two end points (minima)
• Optimising a path
• Calculating rate constants (GT and fastest path)
• Using BHINTERP to find minima between two end points
• Removing minima and transition states from the database