PATHSAMPLE: Difference between revisions
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A driver for OPTIM to create stationary point databases using discrete path sampling and perform kinetic analysis. PATHSAMPLE is currently documented for two versions, [http://www-wales.ch.cam.ac.uk/PATHSAMPLE.doc/ 2.0] and [http://www-wales.ch.cam.ac.uk/PATHSAMPLE.2.1.doc/ 2.1]. |
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== Example input == |
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== Tutorials == |
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These tutorials are under development. Please correct any mistakes you find and, of course, feel free to add more! |
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* [[Adding a model for PATHSAMPLE]] |
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* [[List of output files for PATHSAMPLE]] |
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* [[Using BHINTERP to find minima between two end points]] |
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* [[Finding an initial path between two end points (minima)]] |
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* [[Adding partially finished OPTIM stationary points to a PATHSAMPLE database]] |
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* [[Optimising a path]] |
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* [[Calculating rate constants (GT and fastest path)]] |
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* [[Calculating rate constants (SGT, DGT, and SDGT)]] |
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* [[Removing minima and transition states from the database]] |
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* [[Relaxing existing minima with new potential and creating new database]] |
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* [[Relaxing existing transition states with new potential and creating new database]] |
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* [[If things go wrong...]] |
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* [[If you lost file min.data, but still you have points.min]] |
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* [[path.info file is not read, causes PATHSAMPLE to die]] |
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* [[BLJ60 example setup]] |
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* [[BLJ60 example input]] |
* [[BLJ60 example input]] |
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Revision as of 15:30, 14 March 2011
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!
- Adding a model for PATHSAMPLE
- List of output files for PATHSAMPLE
- Using BHINTERP to find minima between two end points
- Finding an initial path between two end points (minima)
- Adding partially finished OPTIM stationary points to a PATHSAMPLE database
- Optimising a path
- Calculating rate constants (GT and fastest path)
- Calculating rate constants (SGT, DGT, and SDGT)
- Removing minima and transition states from the database
- Relaxing existing minima with new potential and creating new database
- Relaxing existing transition states with new potential and creating new database
- If things go wrong...
- If you lost file min.data, but still you have points.min
- path.info file is not read, causes PATHSAMPLE to die
- BLJ60 example setup
- BLJ60 example input