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README.md

README.md

#Original data from https://doi.org/10.5281/zenodo.1293761

wget https://zenodo.org/record/1293762/files/md-pope_43A1-S3_313K_v1_100-200ns.xtc wget https://zenodo.org/record/1293762/files/md-pope_43A1-S3_313K_v2_100-200ns.xtc wget https://zenodo.org/record/1293762/files/for-md-pope_43A1-S3_313K_v1.tpr

mv for-md-pope_43A1-S3_313K_v1.tpr topol.tpr

mv md-pope_43A1-S3_313K_v1_100-200ns.xtc traj.xtc cp Headgroup_Glycerol_Order_Parameters_SimulationPOPE.def defFILE.def sh ../../../../../scripts/order_parameters_calculate.sh mv OrdPars.dat OrdParsPOPE_rep1_.dat

mv md-pope_43A1-S3_313K_v2_100-200ns.xtc traj.xtc sh ../../../../../scripts/order_parameters_calculate.sh mv OrdPars.dat OrdParsPOPE_rep2_.dat

paste OrdParPOPE_rep_1.dat OrdParPOPE_rep_2.dat | awk -f ../../../../../scripts/averageOVERdata.awk