List of output files for PATHSAMPLE

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Revision as of 17:44, 17 July 2008 by import>Dw34
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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

pathdata.change - file read in during pathsample run to change parameters whilst the job is running

odata.start - OPTIM data file for initial frequency calc for start file

odata.finish - OPTIM data file for initial frequency calc for finish file

odata.connect - OPTIM data file for CONNECT run

odata.new.<n> - files generated by OPTIM for restarting from that point

odata.<n> - OPTIM input file created by pathsample

min.data.info.<n> - coordinate input files for input minima created by OPTIM for PATHSAMPLE

path.info.data.<n> - min.ts.min triple with frequencies, and structures created by OPTIM for PATHSAMPLE

nodes.info - processor addresses for a distributed memory machine

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 -- GT data for the fastest connection of the database

<file>.regrouped -- data after regrouping into free energy groups

<file>.retained -- stationary point data retained after pruning via RETAINSP keyword

<file>.removed -- stationary point data retained after pruning via REMOVESP keyword

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

Misc

ts.attempts -- records TS where short cut paths have already been completed

commit.data -- committor probabilities for the minima

pairs.data -- record of connection attempts already performed

min.done -- record of minima from UNTRAP runs


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

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