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Headgroup_Glycerol_Order_Parameters_Simulation.dat
IONdens.xvg
OrdParsPOPG.dat
OrdParsPOPGplot.dat
OrdParsV2.dat
README.md
area.dat

README.md

#Original data from https://doi.org/10.5281/zenodo.2573530

wget https://zenodo.org/record/2573531/files/m_400_500_POPG_charmm.xtc wget https://zenodo.org/record/2573531/files/topol.top wget https://zenodo.org/record/2573531/files/md_00.tpr

mv md_00.tpr topol.tpr mv conf.gro conf.gro

mv m_400_500_POPG_charmm.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 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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