OPTIM output files (some of the them at least): Difference between revisions
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EofS --the energy as a function of the path length |
EofS --- the energy as a function of the path length |
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EofI -- |
EofI --- ???? |
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RmsofI -- |
RmsofI --- ???? |
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SofI -- |
SofI --- ???? |
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AvDevofI -- |
AvDevofI --- ???? |
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points.final -- |
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neb.out --- NEB coordinates will be saved to binary file every 100 iterations |
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neb. |
neb.xyz --- NEB coordinates will be saved to xyz file every 100 iterations |
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path.<n>.xyz --- coordinates for path printed where <n> = the TS number |
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path.<n>.xyz coordinates for path printed where <n> = the TS number |
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path.info.data.<n> --- min.ts.min triple with frequencies, and structures created by OPTIM for PATHSAMPLE |
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Latest revision as of 21:21, 1 August 2008
EofS --- the energy as a function of the path length
EofI --- ????
RmsofI --- ????
SofI --- ????
AvDevofI --- ????
points.min/points.ts --- direct access files for PATHSAMPLE
points.final.<n> --- ????
neb.EofS --- Energy profile of NEB images
neb.out --- NEB coordinates will be saved to binary file every 100 iterations
neb.xyz --- NEB coordinates will be saved to xyz file every 100 iterations
path.<n>.xyz --- coordinates for path printed where <n> = the TS number
geometry.xyz ---
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