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Electron_Density_From_Simulation.dat
Form_Factor_From_Simulation.dat
Headgroup_Glycerol_Order_Parameters_Simulation.dat
OrdPars.dat
README.md
analysis_NMRL3.py
area.dat
box.xvg
electronsCHOL.dat
electronsLIPID.dat
fitness.txt
sn-1_Order_Parameters_Simulation.dat
sn-2_Order_Parameters_Simulation.dat

README.md

#!/bin/bash
#Model from http://doi.org/10.5281/zenodo.61992

wget https://zenodo.org/record/61992/files/chol50.tpr
wget https://zenodo.org/record/61992/files/chol50.xtc

mv chol50.xtc traj.xtc
mv chol50.tpr topol.tpr

cp ../../../../../../MATCH/MAPPING/mappingPOPCcharmm.txt ./mappingFILE.txt
awk -f ../../../../../scripts/makeELECTRONSpopc.awk mappingFILE.txt > electronsLIPID.dat

cp ../../../../../../MATCH/MAPPING/mappingCHOLESTEROLcharmm.txt ./mappingFILEchol.txt
awk -f ../../../../../scripts/makeELECTRONSchol.awk mappingFILEchol.txt > electronsCHOL.dat  

cp ../../../../../scripts/orderParm_defs/order_parameter_definitions_MODEL_CHARMM36_POPC.def ./defFILE.def

gmx trjconv -f traj.xtc -s topol.tpr -o conf.gro -dump 0

sh ../../../../../scripts/order_parameters_calculate.sh
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