Keyword RDF

This keyword controls the radial distribution function calculation.
Options:

	MAX=$<$Real$>$		Maximum distance for radial distribution function calculation. The default is 10.0 Å.
	WIDTH=$<$Real$>$		Width of bins in the grid for radial distribution. The default is 0.01 Å.

Description:
The MAX option specifies how far the radial distribution function ranges out in space. With the WIDTH option the extent of a bin on the radial grid is specified. Note that the ratio MAX/WIDTH defines the number of bins on the grid. Units are automatically chosen from the GEOMETRY block specification. The following example input calculates the RDF for C-O in glycerol until 10 Å with a resolution of 0.05 Å.

 RDF MAX=10.0 WIDTH=0.05
 SIMULATION ANALYSE RDF=C-O INT=10
 #
 GEOMETRY
 C        1.251600     -0.743355     -0.192056
 O        2.419080      0.016064      0.186570
 C       -0.012609      0.001665      0.300080
 H        3.194749     -0.353196     -0.223934
 O       -0.044331      1.355726     -0.228495
 H        0.628856      1.905515      0.161926
 C       -1.248651     -0.749384     -0.241064
 O       -2.455867     -0.060507      0.201783
 H       -2.338769      0.832194     -0.188720
 H       -0.073137     -0.089445      1.394002
 H       -1.226536     -1.787913      0.146590
 H        1.132009     -1.855775      0.371678
 H        1.127880     -0.963356     -1.265091
 H       -1.042307     -0.734311     -1.348578

The corresponding output is given below.

 *** RADIAL DISTRIBUTION [1/A^3] BETWEEN ATOM C AND ATOM O ***

 RADIAL EXTENSION =    10.0000 ANGSTROM
 RADIAL BIN WIDTH =     0.0500 ANGSTROM

      BIN       COUNTS    DISTANCE       RDF

        1          0       0.0250       0.0000
        2          0       0.0750       0.0000
        3          0       0.1250       0.0000
        4          0       0.1750       0.0000
        5          0       0.2250       0.0000
        :          :        :            :
       27          0       1.3250       0.0000
       28          8       1.3750       0.0673
       29         93       1.4250       0.7288
       30        164       1.4750       1.1996
       31         34       1.5250       0.2327
       32          1       1.5750       0.0064
       33          0       1.6250       0.0000
        :          :        :            :
      195          0       9.7250       0.0000
      196          0       9.7750       0.0000
      197          0       9.8250       0.0000
      198          0       9.8750       0.0000
      199          0       9.9250       0.0000
      200          0       9.9750       0.0000