 | | | | Command | | Argument |
| Datatype | | Default | | Min | | Max | |
| | Format: | | ShowSimGrid | |
Type = Grid type flags, | | INT | | - |
| - |
| - | | | |
| | | Center
= number of central grid element | | INT | | - |
| - |
| - | | |
| Python: |
| result = ShowSimGrid(Type,center) |
| | | Menu: | | This command is mainly useful for macros. There is no menu entry. |
| | | Related: | | Cutoff | | |
| | Required: | |
| | |
This command is included for education purposes, to explain the use of 3D grids to rapidly find all neighbours for a given atom. The individial types can be combined using a bitwise OR.
Example 1:
ShowSimGrid Type=1
Show the simulation grid elements inside the cell.
Example 2:
ShowSimGrid Type=2
Show the simulation grid elements touching the cell wall.
Example 3:
ShowSimGrid Type=4
Show the simulation grid elements outside the cell.
Example 4:
obj = ShowSimGrid Type=8,Center=100
Show all simulation grid elements interacting with element
100 and assign the number of the created grid object to variable 'obj'.
Example macro:
# EXAMPLE ShowSimGrid
# Requires YASARA Dynamics
Clear
ForceField Amber96
Boundary periodic
LoadPDB 1crn
Clean
Cell X=30,Y=30,Z=30,Alpha=70,Beta=90,Gamma=80
Sim On
ShowSimGrid Type=3
PointPar Radius=0.5,plastic=no
Pos Z=55
 | | Figure: Result of the example macro above. |
| 
