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What does it mean "A" in the Reaction Coordinate axis.

Posted: Thu Nov 09, 2023 3:36 pm
by Sam
Hello Friends,
After calculation by CINEB, we can obtain the reaction path plot (Energy vs Reaction Coordinate). My question is regarding the Reaction Coordinate [A] axis. It mentions in the brackets "A", this means the unit of the Reaction Coordinates axis or what else? If the A is unit, A should be Å. So could you please explain me what does it mean "A" and the unit of the Reaction Coordinate axis.
Thank you.

Re: What does it mean "A" in the Reaction Coordinate axis.

Posted: Thu Nov 09, 2023 5:48 pm
by graeme
Angstrom.

Re: What does it mean "A" in the Reaction Coordinate axis.

Posted: Fri Nov 10, 2023 2:46 pm
by Sam
Thank you so much, Prof. Graeme.

Re: What does it mean "A" in the Reaction Coordinate axis.

Posted: Fri Nov 10, 2023 5:21 pm
by graeme
You can change it on line 3 of nebplot.gnu , in the vtstscripts , if you want.

set grid
set pointsize 2
set xlabel "Reaction Coordinate [A]"
set ylabel "Energy [eV]"
set nokey
set terminal postscript eps color
set output "mep.eps"
plot "spline.dat" u 2:3 w l lt 1 lw 2.4 , \
"neb.dat" u 2:3 w p lt 3 lw 3.0 pt 7 ps 1.3