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OrdParPOPE_av.dat
OrdParPOPE_rep_1.dat.jmelcr_style.out
OrdParPOPE_rep_2.dat.jmelcr_style.out
OrdParsPOPE_forPLOT.dat
README.md

README.md

Original data https://doi.org/10.5281/zenodo.1293931

wget https://zenodo.org/record/1293932/files/md_POPE_CKP_new_NH3_PME_verlet_v1_100-500ns.xtc wget https://zenodo.org/record/1293932/files/md_POPE_CKP_new_NH3_PME_verlet_v2_100-500ns.xtc wget https://zenodo.org/record/1293932/files/md_POPE_CKP_new_NH3_PME_verlet_v1.gro

mv md_POPE_CKP_new_NH3_PME_verlet_v1_100-500ns.xtc traj1.xtc mv md_POPE_CKP_new_NH3_PME_verlet_v2_100-500ns.xtc traj2.xtc mv md_POPE_CKP_new_NH3_PME_verlet_v1.gro conf.gro

python3 /home/osollila/LipidDataBank/buildH/buildH_calcOP.py -x traj1.xtc -d /home/osollila/LipidDataBank/buildH/Berger_POPC_test_case/order_parameter_definitions_MODEL_OPLSua_POPE.def -l OPLSua_POPE conf.gro -o OrdParPOPE_rep_1.dat python3 /home/osollila/LipidDataBank/buildH/buildH_calcOP.py -x traj2.xtc -d /home/osollila/LipidDataBank/buildH/Berger_POPC_test_case/order_parameter_definitions_MODEL_OPLSua_POPE.def -l OPLSua_POPE conf.gro -o OrdParPOPE_rep_2.dat paste OrdParPOPE_rep_1.dat.jmelcr_style.out OrdParPOPE_rep_2.dat.jmelcr_style.out | awk -f ../../../../../scripts/averageOVERdata.awk > OrdParPOPE_av.dat

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