--- examples/protein-rna/postprocess.sh.orig 2024-04-17 06:58:34 +++ examples/protein-rna/postprocess.sh 2024-04-17 06:59:31 @@ -13,11 +13,11 @@ echo ${ionstr} ${energy_kJ} | awk '{ printf("%1.12E %1.12E\n", log($1)/2.303, $2/4.184) }' >> log10conc-energykcal.dat done -cat lnconc-energyRT.dat | python fit.py > lnconc-energyRT.fit +cat lnconc-energyRT.dat | python3 fit.py > lnconc-energyRT.fit n=`grep "slope:" lnconc-energyRT.fit | awk '{print $2}'` dn=`grep "slope error:" lnconc-energyRT.fit | awk '{print $3}'` echo "n = -(${n} +/- ${dn})" -cat log10conc-energykcal.dat | python fit.py > log10conc-energykcal.fit +cat log10conc-energykcal.dat | python3 fit.py > log10conc-energykcal.fit dGdl=`grep "slope:" log10conc-energykcal.fit | awk '{print $2}'` ddGdl=`grep "slope error:" log10conc-energykcal.fit | awk '{print $3}'` echo "dG/d(log10 [KCl]) = ${dGdl} +/- (${ddGdl})"