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.
What does it mean "A" in the Reaction Coordinate axis.
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Re: What does it mean "A" in the Reaction Coordinate axis.
Thank you so much, Prof. Graeme.
Re: What does it mean "A" in the Reaction Coordinate axis.
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
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