Hi dear LAMMPS users

I want to determine EDL layer around a particle, so I need to calculate concentration of other atoms around this particle (which is not fixed in a specify place) in spherical coordinates. I use fix ave/spatial for other cases, but as I know there is not spherical bins to use in this command.

So what is the solution?

Thanks

Nich Nack

I don't know what it means to compute concentration in spherical

coords. You can look at the compute coord/atom command. Something

similar could be written to calcalate any quantity that just depends

on an atom's local neighborhood (e.g. within a cutoff).

Steve

I don't know what it means to compute concentration in spherical

coords. You can look at the compute coord/atom command. Something

hmm... wouldn't this simply be a radial distribution function

multiplied by the total concentration?

after all the rdf (or g(r)) is the ratio of the number density

of particles in a spherical shell relative to a central particle

relative to a homogeneous distribution.

axel