Dear all,
I have a question about computing RDF. I would like to see extra peaks beyond the cutoff radius. So I have to post process the dump. But I do not know how to do it and I have not found a good documentation for that.
Please guide me.
Regards,
Ezel
Dear all,
I have a question about computing RDF. I would like to see extra peaks
beyond the cutoff radius. So I have to post process the dump. But I do not
know how to do it and I have not found a good documentation for that.
computing the g(r) is a very elementary task and
described in about any decent book on MD that i
have seen. it is good practice and very educational
to write a small program for that purpose yourself.
that being said, the VMD visualization tool has
an internal g(r) calculation module and VMD can
read lammps dump files.
Please guide me.
please guide yourself from here on.
thanks,
axel.
Coincidentally, in another week or so, I hope we
will release a new "rerun" command which can read
in snapshots from dump files. With that command,
you could read in a snapshot, define a pair_style with
a longer cutoff, and compute the RDF for that snapshot,
and loop over snapshots.
Steve
Dear Axel and Steve,
Thank you so much for your helpful guides.