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IONdens.xvg
OrdParsPOPC.dat
OrdParsPOPG.dat
README.md
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README.md

THIS ZENODO REPOSITORY HAS STILL DATA RAN WITH INCORRECT DIHEDRAL PARAMETERS,

SEE https://github.com/NMRLipids/NMRlipidsIVPEandPG/issues/12

THE ANALYSIS IS DONE FROM CORRECTED TRAJECTORY, ZENODO REPOSITORY SHOULD BE UPDATED

Data from https://doi.org/10.5281/zenodo.3516912

#wget https://zenodo.org/record/3516913/files/md.tpr #wget https://zenodo.org/record/3516913/files/run_150ns.xtc

#mv md.tpr topol.tpr #mv run_150ns.xtc traj.xtc

#mv structure.gro conf.gro

FROM scp ohs@puhti.csc.fi:/scratch/project_2001058/Ollila/POPG+30%POPC+100mMCaCl/T298K/MODEL_LIPID17/correctedDIHEDRAL/run.xtc ./

last 150ns of 400ns simulation

mv run.tpr topol.tpr echo System | gmx trjconv -f run.xtc -s topol.tpr -o traj.xtc -b 150000 mv run.gro conf.gro

cp ../../../../../scripts/orderParm_defs/order_parameter_definitions_MODEL_LIPID17_POPC.def defFILE.def sh ../../../../../scripts/order_parameters_calculate.sh mv OrdPars.dat OrdParsPOPC.dat

cp ../../../../../scripts/orderParm_defs/order_parameter_definitions_MODEL_LIPID17_POPG.def defFILE.def sh ../../../../../scripts/order_parameters_calculate.sh mv OrdPars.dat OrdParsPOPG.dat

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