Dear all,
I want to calculate force auto correlation function in LAMMPS by the fix ave/correlate command, but I don't know how to choose the Nevery, Nrepeat to get the good results! and also I do not know how to check whether ACF decays to zero!
I would appreciate any comment.
Cheers
Sayyed Jalil Mahdizadeh
Dear Sa Ja
They are clearly emperical parameters in other words you have to choose them so that you ACF decay to zero. For example, these parameters are 100000 and 10 time steps for correlation length and window length, respectively, as i used, for heat current ACF of graphene nanorobbons. For your second question, you can plot the ACF vs. Time to check the convergence.
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Jiang Xavier
Dear Sa Ja,
I do have the same confusion as you had, I wonder if you have figured it out???
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