Analysis :: RDF

Analysis :: RDF

This module computes the Radial Distribution Function for two given atom types.

Format:

  RDF (Box Number) (Update Frequency) (Write Frequency) (Atom Type 1) (Atom Type 2) (rMin) (rMax) (nBins) (FileName)
                            

Examples:

  rdf 1 100 1000  1 1  0.0 5.0 50 "rdf.dat"
  rdf 1 100 1000  1 1  0.0 5.0 50 "rdf&.dat"

Special Notes

Note 1: If the & symbol is used in the file name the symbol will be replaced by the thread number when running in parallel. If ran in parallel, but no & is given block average will be collected across all the threads and dumped into a single file. This means the simulation threads will pause till all threads reach the block average. If you wish for all threads to be ran independently then it is recommended the & symbol be inserted in the filename.

Note 2: The RDF calculation at this time does not compute distances beyond one periodic image of the box. In other words if the RDF will not be properly computed beyond half the box length.

Modifiable Parameters

NeighList

  modify analysis (anaylsisID) neighlist (Neighbor List Index)
                            

Determines which neighbor list will be used to compute the RDF. This is useful if an RDF with a cutoff beyond the cutoff used by the energy calculations is desired.