Calculation of velocity autocorrelation function for certrain atom

Hi everyone,

I am now working on the thermal conductivity at graphene-polymer interface, and want to calculate the fourier transformation (FT) of velocity autocorrelation function (VAF) for one carbon atom of graphene. Can anyone help me how to realize the calculation of FT and VAF in LAMMPS?

Regards,

MC

This has been mentioned on the mailing list a couple of times before (http://lammps.sandia.gov/threads/msg27771.html http://lammps.sandia.gov/threads/msg25475.html etc.), and I don't think it can be done in LAMMPS.

You can, however, use a dump custom (http://lammps.sandia.gov/doc/dump.html) to print out the velocity of your carbon atom at an interval of your choosing, and then post-process to get the VAF and its FT.