Hi everyone,
I have a question about calculating RDF by LAMMPS. I want to know that what exactly LAMMPS do for computing g®, I mean on which step LAMMPS get the g® output.
and another question, by using the shape of RDF, can we comprehend the behavior of Qualitative of material (under tension, compression, etc. )?
Regards,
Navid Khademabbasi
Hi everyone,
I have a question about calculating RDF by LAMMPS. I want to know that what exactly LAMMPS do for computing g(r), I mean on which step LAMMPS get the g(r) output.
compute styles in LAMMPS are being called, when its data is requested.
the request can happen for instance via fix ave/time. it is up to you
to define how often and when fix ave/time requests the g(r) data.
please see the fix ave/time docs for details.
and another question, by using the shape of RDF, can we comprehend the behavior of Qualitative of material (under tension, compression, etc. )?
that is a question of the general meaning of a g(r) and thus beyond
the scope of this mailing list. What information a g(r) conveys and
what not, has been widely discussed in textbooks and publications. I
suggest, you make a survey of those relevant to your materials of
interest (and their their thermodynamic states).
axel.
Dear Dr. Axel,
In fact, I meant that on which atom, LAMMPS take the RDF. Are we able to recognize it in our sample?
compute styles in LAMMPS are being called, when its data is requested.
the request can happen for instance via fix ave/time. it is up to you
to define how often and when fix ave/time requests the g(r) data.
please see the fix ave/time docs for details.Dear Dr. Axel,
In fact, I meant that on which atom, LAMMPS take the RDF. Are we able to recognize it in our sample?
please note, that this is a *different* question from the two you
posed in your earlier e-mail. so please don't claim, that this is a
different way to look at the same issue.
that said, the selection of atoms for which compute rdf is executed is
determined by the group id that compute rdf operates on. this is basic
LAMMPS knowledge, so please re-familiarize yourself with the
documentation for the compute command says and review the
documentation for compute rdf with that information fresh in your
mind.
axel.