Tracking average incident and reflected velocities

LAMMPS LAMMPS Mailing List Mirror
1

Hi,

I am simulating the scattering of gas molecules from surface to calculate the
thermal accommodation coefficients. To be able to calculate the coefficients i want to get
the average incident and reflected velocity of gas particles from the surface.

Is there any method or command so as to track the these average incident
and reflected velocities?

Thanks!
Rose,

2

Hi,

I am simulating the scattering of gas molecules from surface to calculate the
thermal accommodation coefficients. To be able to calculate the coefficients i want to get
the average incident and reflected velocity of gas particles from the surface.

Is there any method or command so as to track the these average incident
and reflected velocities?

the best approach is probably to write out a dump with id, position
and velocity information and then post-process it with a custom
script. e.g. via pizza.py, or VMD or matlab or whatever tickles your
fancy as an effective prostprocessing programming language.

axel.

3

i forgot to add. please have a good look at the dump and dump_modify
manual pages, as they also allow to reduce the amount of atoms to be
considered for writing out and thus massively speed up the post
processing.

of course, you could also write your own custom compute for that, but
to do that in parallel might not be as simple.