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 documented [http://www-wales.ch.cam.ac.uk/PATHSAMPLE.2.1.doc/ here]. |
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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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* [[Loading OPTIM's min.data.info files into 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]] -- SHORTCUT, UNTRAP and FREEPAIRS |
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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 input]] |
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