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.
IONdens.xvg
OrdParmPOPGforplot.dat
POPG-head.itp
POPG_head_total.txt
README.md
area.dat

README.md

#Original data from https://zenodo.org/record/3484548#.XRncliZ7nes

wget https://zenodo.org/record/3484548/files/total_4_500.xtc wget https://zenodo.org/record/3484548/files/md_1.tpr wget https://zenodo.org/record/3484548/files/conf.gro

mv md_1.tpr topol.tpr mv conf.gro conf.gro

mv total_4_500.xtc traj.xtc cp ../../../../../scripts/orderParm_defs/order_parameter_definitions_MODEL_GROMOS-CKP_POPG.def defFILE.def #sh ../../../../../scripts/order_parameters_calculate.sh mv OrdPars.dat OrdParsPOPG.dat

python2 ./opAAUA_03.py -p conf.gro -i POPG-head.itp -a ignH -u '' -x traj.xtc -o POPG_head_total.txt

gmx density -f traj.xtc -s topol.tpr -dens number -o IONdens.xvg -center echo 0 | gmx traj -f traj.xtc -s topol.tpr -ob box.xvg -xvg none awk '{areaSUM=areaSUM+$2*$3; sum=sum+1}END{print areaSUM/sum}' box.xvg > area.dat cat area.dat | awk '{print "apl "$1*2/500}'

You can’t perform that action at this time.