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 11.1.3.

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|CENTer|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 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).