Always reply to the list to help people in the future.
Hello Eric, thanks for help me, I have a doubt if it were a single drop
suspense in the vacuum, in this case the procedure is the same for the
bulk systems, and in the cases the clusters you know, how is the
procedure?
Thanks, for you comments.
Samuel
I’m not sure of what you’re asking. But I’d follow Axel’s advice and get a firm handle on what question you’re trying to answer. Its difficult to do science without definite problems and hypotheses, let alone comment on the appropriateness of different measures and whether LAMMPS can compute them.
Always reply to the list to help people in the future.
Hello Eric, thanks for help me, I have a doubt if it were a single drop
suspense in the vacuum, in this case the procedure is the same for the
bulk systems, and in the cases the clusters you know, how is the
procedure?
you are not paying attention. it is not a question of 'how', but a
question of 'what'. a g(r) for a droplet is not a well defined
concept. so you first have to come up with one that is meaningful for
your purpose. unlike in a bulk system, the spatial density
distribution around each atom will be different depending on its
location in the cluster and as a consequence, you will get a
hodgepodge of different histograms mixed together.
so you *can* perform a g(r) calculation, but what you get as a result
has limited meaning and no statistical mechanical foundation. with the
same justification, you could ask, what is the g(r) of an atom
adsorbed on a surface. is will be hugely different parallel to the
surface than perpendicular to it. so what does it tell you, if you mix
those together?
rather than just blindly insisting to compute that g(r), please first
think about what it is that you want to learn from your analysis. then
(and *only* then) you can move forward and look into what property and
what kind of (post)processing will give you that information. you are
trying to put the carriage before the horse. that won't work.
axel.