Skip to content
Branch: master
Find file History
Fetching latest commit…
Cannot retrieve the latest commit at this time.
Permalink
Type Name Latest commit message Commit time
..
Failed to load latest commit information.
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
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.159434

wget https://zenodo.org/record/159434/files/popc50_T298_every100ps.tpr
wget https://zenodo.org/record/159434/files/popc50_T298_every100ps.xtc

mv popc50_T298_every100ps.tpr topol.tpr
mv popc50_T298_every100ps.xtc traj.xtc

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

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

cp ../../../../../scripts/orderParm_defs/order_parameter_definitions_slipids_POPC_all.def ./defFILE.def

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

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

You can’t perform that action at this time.