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OrdParsPOPC.dat
OrdParsPOPC_rep_1.dat
OrdParsPOPC_rep_2.dat
OrdParsPOPS.dat
OrdParsPOPS_rep_1.dat
OrdParsPOPS_rep_2.dat
README.md
order_parameter_definitions_Lipid14_DOPS.def
order_parameter_definitions_POPC.dat

README.md

Data from http://doi.org/10.5281/zenodo.1250969

by Batuhan Kav http://nmrlipids.blogspot.com/2017/03/nmrlipids-iv-headgroup-glycerol.html?showComment=1526998237114#c8209972530968067707

#wget https://zenodo.org/record/1250969/files/PSPC_KCl_rep_1.nc #wget https://zenodo.org/record/1250969/files/PSPC_KCl_rep_2.nc #wget https://zenodo.org/record/1250969/files/membrane_64_64_water.prmtop

#mv PSPC_KCl_rep_1.nc ncFILE1.nc #mv PSPC_KCl_rep_2.nc ncFILE2.nc #mv membrane_64_64_water.prmtop prmtopFILE.prmtop

python2.7 ../../../../../scripts/calcOrderParameters.py -i order_parameter_definitions_Lipid14_DOPS.def -t prmtopFILE.prmtop -x ncFILE1.nc -o OrdParsPOPS_rep_1.dat python2.7 ../../../../../scripts/calcOrderParameters.py -i order_parameter_definitions_Lipid14_DOPS.def -t prmtopFILE.prmtop -x ncFILE2.nc -o OrdParsPOPS_rep_2.dat python2.7 ../../../../../scripts/calcOrderParameters.py -i order_parameter_definitions_POPC.dat -t prmtopFILE.prmtop -x ncFILE1.nc -o OrdParsPOPC_rep_1.dat python2.7 ../../../../../scripts/calcOrderParameters.py -i order_parameter_definitions_POPC.dat -t prmtopFILE.prmtop -x ncFILE2.nc -o OrdParsPOPC_rep_2.dat

paste OrdParsPOPS_rep_1.dat OrdParsPOPS_rep_2.dat | awk '{if(NR==1){print "#Average over two replicas \n #order parameter sem"};if(NR>2){print $1" "($5+$12)/2" "($7+$14)/2}}' > OrdParsPOPS.dat paste OrdParsPOPC_rep_1.dat OrdParsPOPC_rep_2.dat | awk '{if(NR==1){print "#Average over two replicas \n #order parameter sem"};if(NR>2){print $1" "($5+$12)/2" "($7+$14)/2}}' > OrdParsPOPC.dat