Difference between revisions of "OPTIM output files (some of the them at least)"
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import>Mp466 |
import>Mp466 |
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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 -- ???? |
| − | RmsofI -- |
+ | RmsofI -- ???? |
| − | SofI -- |
+ | SofI -- ???? |
| − | AvDevofI -- |
+ | AvDevofI -- ???? |
points.min/points.ts -- direct access files for PATHSAMPLE |
points.min/points.ts -- direct access files for PATHSAMPLE |
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| − | points.final -- |
+ | points.final.<n> -- ???? |
neb.EofS -- Energy profile of NEB images |
neb.EofS -- Energy profile of NEB images |
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Revision as of 22:20, 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