#! /bin/bash
#name of the charmm output file
name=aspp_prot_1_anion


for i in 2 #8 14 23 49 50 54 66 69 86 88 90 93 118 134 139 147 158 168 169 170 177 185 202 206 210 216 219 223;
do
echo $i
export name
#sh grepEnergie.sh calc_bindingEnergy_alongMD_$name+ini_$i.out > calc_bindingEnergy_alongMD_$name+ini_$i.txt
R --vanilla < data.r > Calc/decomposition/calc_bindingEnergy_alongMD_$name+ini_$i.data

done