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lammps/doc/fix_rdf.txt
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
fix rdf command :h3
[Syntax:]
fix ID group-ID rdf N file Nbin itype1 jtype1 itype2 jtype2 ... :pre
ID, group-ID are documented in "fix"_fix.html command
rdf = style name of this fix command
N = compute radial distribution function (RDF) every this many timesteps
file = filename to write radial distribution funtion info to
Nbin = number of RDF bins
itypeN = central atom type for RDF pair N
jtypeN = distribution atom type for RDF pair N :ul
[Examples:]
fix 1 all rdf 500 rdf.out 100 1 1
fix 1 fluid rdf 10000 rdf.out 100 1 1 1 2 2 1 2 2 :pre
[Description:]
Compute the radial distribution function (RDF), also known as g(r),
and coordination number every N steps. The RDF for each specified
atom type pair is histogrammed in Nbin bins from distance 0 to Rc,
where Rc = the maximum force cutoff for any pair of atom types. An
atom pair only contributes to the RDF if
both atoms are in the fix group
the distance between them is within the maximum force cutoff
their interaction is stored in the neighbor list :ul
Bonded atoms (1-2, 1-3, 1-4 interactions within a molecular topology)
with a pairwise weighting factor of 0.0 are not included in the RDF;
pairs with a non-zero weighting factor are included. The weighting
factor is set by the "special_bonds"_special_bonds.html command.
The RDF statistics for each timestep are written to the specified
file, as are the RDF values averaged over all timesteps.
[Restrictions:]
The RDF is not computed for distances longer than the force cutoff,
since processors (in parallel) don't know atom coordinates for atoms
further away than that distance. If you want an RDF for larger {r},
you'll need to post-process a dump file.
[Related commands:]
"pair_style"_pair_style.html
[Default:] none
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