Difference between revisions of "PATHSAMPLE"
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import>Csw34 |
import>Em427 |
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These tutorials are under development. Please correct any mistakes you find and, of course, feel free to add more! |
These tutorials are under development. Please correct any mistakes you find and, of course, feel free to add more! |
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* [[Finding an initial path between two end points (minima)]] |
* [[Finding an initial path between two end points (minima)]] |
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* [[Optimising a path]] |
* [[Optimising a path]] |
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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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Revision as of 13:57, 1 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!