#!/usr/bin/gnuplot
f(x)=k*(x-x0)*(x-x0)+e0 # definition of the function to be fitted
delta = 0.002 #
e0=0.007720330647107 # initial value of e0
k = 500 # initial value of k
x0=1 # initial value of x0
#a0 = 1.3327436840 #
set xlabel 'd (Angstrom)' # label of the x-axis
set ylabel 'E (kcal/mol)' # label of the y-axis
set title "c2h2 triple bond" # main title
fit f(x) 'curve.a.c2h2' u ($1):(($2)*627) via k,x0,e0
# fitting procedure
# ^ function to be fitted
# ^ take data from the file curve.a.c2h2
# and use the first column as X and the second one
# ax Y (all values of the second column are multiplied by 627. 1 Hartree = 627 kcal/mol)
# ^ k, x0, e0 - are parameters to be adjusted
plot 'curve.amber.c2h2' u ($1):(($2)*627)-e0 t 'computed AMBER' w lp lw 2 ps 2 pt 7, f(x)-e0 t 'k*(x-x0)^2' w l lw 2
# ^ take data for the first plot from the file curve.a.c2h2
# ^ use the firts column as X and the second as Y
# ^ title of the first plot: computed AMBER
# ^ draw points and lines
# ^ line width = 2
# ^ point size = 2
# ^ point type = 7
# ^ plot function f(x)-e0
# ^ title of the second plot: k*(x-x0)^2
# ^ draw only line
# ^ line width = 2
pause mouse # exit by right-clicking on the plot window
# EOF