autocorrelation function

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1

Dear LAMMPS users ,

I want to calculate the autocorrelation function for q6 (bond-orientational order parameter) of my system .

I use these command :

compute orien1 all orientorder/atom degrees 1 6 nnn NULL cutoff 10.0

compute orien2 all reduce ave c_orien1[1]

thermo 100
thermo_style custom step temp c_orien2

fix Auto all ave/correlate 10 100 1000 c_orien2 type auto/upper file Boreder.txt ave running

I was wondering if this way is the correct way for calculating Autocorrelation function ?

Thanks in advance.
LammG

2

Dear LAMMPS users ,

I also have one other question :
How can i normalize ave/correlate results by LAMMPS ?

3

Each command in your lines of test code does a specific thing,
documented on its doc page. Those commands all have
outputs which you can output in a short test simulation, e.g. to
the screen or a dump file or another file. Hence you can
test your script lines, one line at a time and verify they
do what you expect. In other words, you can debug what
the script lines you are using. No one is better suited
to do it than you. You can normalize the output of one
command, by using it in a variable and using whatever
nomalization factor you want to use,

Steve