Syntax

DYNAmics

ANALysis RDF { $<$dynamics-rdf-statement$>$ } END is invoked from the main level of X-PLOR.

$<$dynamics-rdf-statement$>$ :==

$<$trajectory-statement$>$

defines the input data; see Section 12.1.3.

ASPEcies=$<$selection$>$

selects “A"-species.

BSPEcies=$<$selection$>$

selects “B"-species.

DENSity=$<$real$>$

adjusts the density to normalize the distribution (default: 1).

MINImum-image

BOXX=$<$real$>$ BOXY=$<$real$>$
BOXZ=$<$real$>$ END defines x,y,z dimensions of a rectangular box for periodic boundary conditions (default: no periodic boundary conditions).

MODE=$<$AVERage$\vert$CENTer$\vert$POINt$>$

provides alternate ways of computing radial distributions. AVERage computes radial distributions around each A-species atom within RADIus around ORIGin and averages them. CENTer computes the distribution around the geometric center of all A-species. POINt does it around the fixed ORIGin.

ORIG=$<$vector$>$

is explained under MODE (default: (0 0 0) ).

OUTPut=$<$filename$>$

writes the radial distribution function to the specified file (default: OUTPUT).

RADIus=$<$real$>$

is explained under MODE (default: 0).

RGRID=$<$real$>$

is the interval between values of $r$ for which $G_{ab}$ is evaluated (default: 0.05).

RMAX=$<$real$>$

provides the maximum value of $r$ for which radial distribution function is calculated (default: 10.0).