[lammps-users] Using Velocity auto correlation function

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1

Dear LAMMPS users,

I am trying to estimate vibrational properties using velocity auto correlation function (VACF). Can anyone send the script used to find the vibrational properties using VACF.

Mukesh Pandey,
BARC, Mumbai

2

you can compute velocity auto-correlations with compute vact, but LAMMPS does not have any built-in feature to post-process that VACF into a spectral density plot.