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Re: [lammps-users] a question about compute VACF
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Re: [lammps-users] a question about compute VACF


From: Stefan Paquay <stefanpaquay@...24...>
Date: Tue, 2 Jun 2015 23:20:35 +0200

v(0) is the velocities at the time the compute is defined. It is mentioned right here: http://lammps.sandia.gov/doc/compute_vacf.html

On Tue, Jun 2, 2015 at 10:55 PM, ali banan <alibananno@...24...> wrote:
Dear LAMMPS Users,

I have a question about the compute vacf, in this calculation is the v(0) the velocity at the beginning of the simulation or the beginning of each time step?
I mean when I use the compute from time 0 ps to 20 ps with 0.01 ps time step, is the v(0) always equals to velocity in 0 ps or it is changing each time step.
I want to calculate phonon density of states using this compute. Is this compute a good way to calculate the phonon DOS?

Thank you for your help in advance.

Sincerely,
Ali

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