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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).
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Xplor-NIH 2024-09-13