1.5 KiB
group
group id selection shape ...
Inputs
id - assigned id for the group.
selection - either atoms, elements, or all.
shape - either block, sphere, or type.
Additional arguments depend on the group shape passed and are listed below:
group id selection block xlo xhi ylo yhi zlo zhi
where {x,y,z}lo are the lower bounds along x,y,z and {x,y,z}hi are the upper bounds along x,y,z.
group id selection sphere x y z r
where x y z define the centroid of the sphere and r defines the radius of the sphere.
group id selection type n
where n is a number which selects the nth atom type.
Examples
group tophalf all block -inf inf -inf inf inf*0.5 inf
group precip atoms sphere 100 78 78 10
group Ni atoms type 2
Description
The group option is used in conjunction with other commands which require a group input.
A default all group is defined which contains all atoms and elements.
A subsection of all atoms or elements can be selected using the group command.
id is used to refer to the group in other commands.
selection determines which element types are selected within the group.
A group can be defined containing only atoms, elements, or both.
If element types are within the bounds of the group but are not specified with selection they are not defined as members of the group.
All positions for the group command can be specified using position specifications described here.