coherent scattering function calculation

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1

Hi LAMMPS users,

I have a question on calculating the coherent scattering function S(q,t) (equation attached). Of course, it is not a problem related to the LAMMPS. However, it bothers me for a long time, since my script dose not give me reasonable results. Therefore, I am wondering whether anybody can send me a sample code for calculating S(q,t)?

Any suggestions/comments are highly appreciate.
All my best,

Scatter.jpg

2

You could write a compute to calculate
this, which in turn would use fix store/state
to store the r(0) positions. See compute msd
for a similar example.

Steve