In-plane RDF

Figshare: In-plane 2D RDF LAMMPS Trajectory. fMSI at 320 K. The pair histogram is normalized to an ideal gas.

The seams CLI has no RDF command.

Python

import pydseams as ds

frame = ds.read("dump-320.lammpstrj")
r, g = frame.rdf_2d(output_dir="output/", cutoff=12.0, binwidth=0.05)

rdf_2d returns bin centres and g(r). The engine also writes topoMonolayer/rdf.dat under output_dir.

Lua

Compiled name: dseams.core.calcRDF. There is no require("dseams") RDF helper. The 1.x scripts under example_lua/rdf2D-example/ still use the 2020 globals.

References

  1. The in-plane RDF demonstration in the 2020 d-SEAMS paper, doi:10.1021/acs.jcim.0c00031.