OPTIM output files (some of the them at least)
Revision as of 15:30, 7 July 2008 by import>Mp466
EofS --the energy as a function of the path length
EofI --
RmsofI --
SofI --
AvDevofI --
points.path.xyz --
points.min/points.ts -- direct access files for PATHSAMPLE
points.final --
points --
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.<n> -- for PATHSAMPLE
path.info.<n> -- for PATHSAMPLE