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Syntax

DYNAmics
ANALysis ADF { $<$dynamics-adf-statement$>$ } END is invoked from the main level of X-PLOR.
$<$dynamics-adf-statement$>$ :==
$<$trajectory-statement$>$
defines the input data; see Section 12.1.3.
AGRId=$<$real$>$
specifies an angular grid (default: 10.0).
ASPEcies=$<$selection$>$
selects “A"-species.
BSPEcies=$<$selection$>$
selects “B"-species.
DENSity=$<$real$>$
is the density that normalizes the distribution (default: 0.0334).
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 angular distributions. AVERage computes 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
ORIGin=$<$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: 0.5).
RMAX=$<$real$>$
provides a radial distribution window upper limit for $r$ (default: 10.0).
RMIN=$<$real$>$
provides a radial distribution window lower limit for $r$ (default: 2.0).
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Xplor-NIH 2025-03-21