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Syntax
- DYNAmics
- { ANALyze DENSity
dynamics-density-statement
} END is invoked from the main level of X-PLOR.
dynamics-density-statement
:==
-
trajectory-statement
- defines input data; see Section 12.1.3.
- 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).
- ORIGin=
vector
- provides the origin of a sphere (default: (0 0 0)).
- OUTPut=
filename
- writes results to the specified file (default: OUTPUT).
- RADIus=
real
- provides the radius of a sphere (default: 0).
- RGRId=
real
- calculates an equal-volume profile in steps of RGRId (default: 2).
- SPECies=
selection
- selects atoms (default: (ALL) ).
Xplor-NIH 2024-09-13