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Headgroup_Glycerol_Order_Parameters_Simulation.dat
IONdens.xvg
OrdParsPOPG.dat
README.md
area.dat

README.md

#Original data from https://zenodo.org/record/3237463#.XRSCqSZ7nLA

wget https://zenodo.org/record/3237463/files/total_4_500.xtc wget https://zenodo.org/record/3237463/files/md_0.tpr wget https://zenodo.org/record/3237463/files/conf.gro

mv md_0.tpr topol.tpr mv conf.gro conf.gro

mv total_4_500.xtc traj.xtc cp ../../../../../scripts/orderParm_defs/order_parameter_definitions_MODEL_CHARMM36_POPG.def defFILE.def sh ../../../../../scripts/order_parameters_calculate.sh mv OrdPars.dat OrdParsPOPG.dat

gmx density -f traj.xtc -s topol.tpr -dens number -o IONdens.xvg -center echo 0 | gmx traj -f traj.xtc -s topol.tpr -ob box.xvg -xvg none awk '{areaSUM=areaSUM+$2*$3; sum=sum+1}END{print areaSUM/sum}' box.xvg > area.dat cat area.dat | awk '{print "apl "$1*2/500}'

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