Difference between revisions of "List of output files for PATHSAMPLE"

Revision as of 15:12, 17 July 2008

under construction

Structures

start.<n> input coordinate files for OPTIM generated via pathsample

finish.<n> input coordinate files for OPTIM generated via pathsample

Input

pathdath - file for pathsample

odata.new.<n> - files generated by pathsample for OPTIM

min.data.info.<n> - coordinate input files for OPTIM from PATHSAMPLE

path.info.data.<n> - min.TS.Min with frequencies, and structures

Output

OPTIM.connect.<n> - output from OPTIM runs

min.A, min.B and min.data -- A, B and intermediate minima, respectively

ts.data -- transition states

<file>.fastest -- data for the fastest connection of the database

points.min, points.ts -- unformatted direct access file versions of min.data and ts.data

Misc

min.A.retained

min.B.retained

ts.data.retained

points.ts.retained

min.A.removed

min.B.removed

ts.data.removed

points.ts.removed

ts.remove

min.A.regrouped

min.B.regrouped

ts.data.regrouped

points.ts.regrouped

min.A.fastest

min.A

min.B.fastest

min.B

ts.attempts

commit.data

pairs.data

min.done

--mp466 10:31, 8 July 2008 (BST)

@@ Line 5: / Line 5: @@
 start.<n> input coordinate files for OPTIM generated via pathsample
-finiish.<n> input coordinate files for OPTIM generated via pathsample
+finish.<n> input coordinate files for OPTIM generated via pathsample
 '''Input'''
@@ Line 12: / Line 12: @@
 odata.new.<n> - files generated by pathsample for OPTIM
+min.data.info.<n> - coordinate input files for OPTIM from PATHSAMPLE
+path.info.data.<n> - min.TS.Min with frequencies, and structures
 '''Output'''
-OPTIM.connect.<n>
+OPTIM.connect.<n>  - output from OPTIM runs
+min.A, min.B and min.data  -- A, B and intermediate minima, respectively
-ts.data
+ts.data -- transition states
+<file>.fastest  -- data for the fastest connection of the database
-ts.data.fastest
+points.min, points.ts  -- unformatted direct access file versions of min.data and ts.data
-min.data
 '''Misc'''