PATHSAMPLE - Revision history

Adk44 at 10:33, 14 May 2019

2019-05-14T10:33:13Z

← Older revision	Revision as of 10:33, 14 May 2019
Line 1:	Line 1:
		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].

		== 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]]
		* [[Loading OPTIM's min.data.info files into 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]] -- SHORTCUT, UNTRAP and FREEPAIRS
		* [[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 input]]

Adk44: Blanked the page

2019-05-14T10:33:01Z

Blanked the page

← Older revision		Revision as of 10:33, 14 May 2019
Line 1:		Line 1:
	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].

	== 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]]
	* [[Loading OPTIM's min.data.info files into 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]] -- SHORTCUT, UNTRAP and FREEPAIRS
	* [[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 input]]

Adk44 at 10:23, 14 May 2019

2019-05-14T10:23:18Z

← Older revision	Revision as of 10:23, 14 May 2019
Line 1:	Line 1:
		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].

		== 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]]
		* [[Loading OPTIM's min.data.info files into 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]] -- SHORTCUT, UNTRAP and FREEPAIRS
		* [[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 input]]

Adk44: Blanked the page

2019-05-14T10:23:13Z

Blanked the page

← Older revision		Revision as of 10:23, 14 May 2019
Line 1:		Line 1:
	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].

	== 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]]
	* [[Loading OPTIM's min.data.info files into 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]] -- SHORTCUT, UNTRAP and FREEPAIRS
	* [[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 input]]

import>Jmc49 at 15:16, 30 January 2014

2014-01-30T15:16:28Z

← Older revision		Revision as of 15:16, 30 January 2014
Line 10:		Line 10:
	* [[Finding an initial path between two end points (minima)]]		* [[Finding an initial path between two end points (minima)]]
	* [[Adding partially finished OPTIM stationary points to a PATHSAMPLE database]]		* [[Adding partially finished OPTIM stationary points to a PATHSAMPLE database]]
	* [[Optimising a path]]		* [[Optimising a path]] -- SHORTCUT, UNTRAP and FREEPAIRS
	* [[Calculating rate constants (GT and fastest path)]]		* [[Calculating rate constants (GT and fastest path)]]
	* [[Calculating rate constants (SGT, DGT, and SDGT)]]		* [[Calculating rate constants (SGT, DGT, and SDGT)]]

import>Jmc49 at 15:10, 30 January 2014

2014-01-30T15:10:03Z

← Older revision		Revision as of 15:10, 30 January 2014
Line 1:		Line 1:
	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~~].		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].

	== Tutorials ==		== Tutorials ==

import>Jmc49 at 15:08, 30 January 2014

2014-01-30T15:08:20Z

← Older revision		Revision as of 15:08, 30 January 2014
Line 19:		Line 19:
	* [[If you lost file min.data, but still you have points.min]]		* [[If you lost file min.data, but still you have points.min]]
	* [[path.info file is not read, causes PATHSAMPLE to die]]		* [[path.info file is not read, causes PATHSAMPLE to die]]
	* [[BLJ60 example setup]]
	* [[BLJ60 example input]]		* [[BLJ60 example input]]

import>Ss2029: /* Tutorials */

2011-05-25T14:05:38Z

Tutorials

← Older revision		Revision as of 14:05, 25 May 2011
Line 6:		Line 6:
	* [[Adding a model for PATHSAMPLE]]		* [[Adding a model for PATHSAMPLE]]
	* [[List of output files for PATHSAMPLE]]		* [[List of output files for PATHSAMPLE]]
			* [[Loading OPTIM's min.data.info files into PATHSAMPLE]]
	* [[Using BHINTERP to find minima between two end points]]		* [[Using BHINTERP to find minima between two end points]]
	* [[Finding an initial path between two end points (minima)]]		* [[Finding an initial path between two end points (minima)]]

import>Jmc49 at 15:30, 14 March 2011

2011-03-14T15:30:53Z

← Older revision		Revision as of 15:30, 14 March 2011
Line 1:		Line 1:
			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].
	== Example input ==

			== 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]]		* [[BLJ60 example input]]

import>Csw34 at 15:44, 1 February 2011

2011-02-01T15:44:16Z

← Older revision		Revision as of 15:44, 1 February 2011
Line 1:		Line 1:
	= Example input =		== Example input ==

	* [[BLJ60 example input]]		* [[BLJ60 example input]]