Specify the center of the fine grid (in a focusing calculation)
based on a molecule's center or absolute coordinates for mg-para and mg-auto multigrid calculations. The syntax is:
fgcent { mol id | xcent ycent zcent }
where a user can specify either
mol {id}
- Center the grid on molecule with integer ID
id; as assigned in the READ section of the input file. Molecule IDs are assigned in the order they are read, starting at 1.
or the user can specify
xcent ycent zcent
- Center the grids on the coordinates (floating point numbers
in Å) at which the grid is centered. Based on the input molecule PDB coordinate frame.
See also: cgcent
|