Dear all,
I’d like to find a way to compute the energy per atom profile in the radial direction r of a cylinder. I’ve already did in in the z direction using fix ave/spatial command with a pe/atom compute (by creating periodics bins in the z axis and computing pe/atom in them) , but i can’t adapt the same method for a radial energy per atom profile.
Any suggestions ?
Thank you in advance,
E.B
Dear all,
I'd like to find a way to compute the energy per atom profile in the radial
direction r of a cylinder. I've already did in in the z direction using fix
ave/spatial command with a pe/atom compute (by creating periodics bins in
the z axis and computing pe/atom in them) , but i can't adapt the same
method for a radial energy per atom profile.Any suggestions ?
implement a fix ave/radial ?
axel.
Of just post process a dump file. You can dump the energy/atom
into a dump file. Then write a script to bin up the atoms however
you like.
You could also define a per-atom variable that compute the
bin index for radial bins, for each atom. So you could dump
the bin index and per-atom energy to the dump file. Then
producing a histogram could be done simply.
Steve