Difference between revisions of "PATHSAMPLE"
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* [[Calculating rate constants (GT and fastest path)]] |
* [[Calculating rate constants (GT and fastest path)]] |
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* [[Removing minima and transition states from the database]] |
* [[Removing minima and transition states from the database]] |
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| − | * [[Relaxing existing minima and creating new database]] |
+ | * [[Relaxing existing minima with new potential and creating new database]] |
Revision as of 16:35, 15 May 2008
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!
- Using BHINTERP to find minima between two end points
- Finding an initial path between two end points (minima)
- Optimising a path
- Calculating rate constants (GT and fastest path)
- Removing minima and transition states from the database
- Relaxing existing minima with new potential and creating new database