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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/2573905#.XLcD8EN7net

wget https://zenodo.org/record/2573905/files/dm_400_500_POPG_amber.xtc wget https://zenodo.org/record/2573905/files/md_01.tpr wget https://zenodo.org/record/2573905/files/amber.top

mv md_01.tpr topol.tpr mv conf.gro

mv dm_400_500_POPG_amber.xtc traj.xtc cp ../../../../../scripts/orderParm_defs/order_parameter_definitions_MODEL_LIPID17_POPC.def defFILE.def sh ../../../../../scripts/order_parameters_calculate.sh mv OrdPars.dat OrdParsPOPG.dat sh ~/NMRlipids/MATCH/scripts/grepOPdata3.sh OrdParsPOPG.dat > Headgroup_Glycerol_Order_Parameters_Simulation.dat

gmx density -f traj.xtc -s topol.tpr -dens number -center -o IONdens.xvg -ng 2 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 "SLIPIDS "$1*2/500}'

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