neb.dat
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graeme
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neb.dat
The neb.dat file is generated by the rebbarrier.pl script, as found here: http://theory.cm.utexas.edu/vtsttools/
The data is a list of energy, forces, and positions for the images along a NEB calculation. Specifically, the columns are:
1) image number
2) cumulative distance along the path
3) energy
4) force, projected along the path
5) directory number
<span class='smallblacktext'>[ Edited Mon Mar 26 2012, 05:01PM ]</span>
The data is a list of energy, forces, and positions for the images along a NEB calculation. Specifically, the columns are:
1) image number
2) cumulative distance along the path
3) energy
4) force, projected along the path
5) directory number
<span class='smallblacktext'>[ Edited Mon Mar 26 2012, 05:01PM ]</span>
Last edited by graeme on Mon Mar 26, 2012 4:58 pm, edited 1 time in total.