cgcent

Note

This command has been ported to the new APBS syntax (see YAML- and JSON-format input files): see Focus.coarse_grid_center() for more information.

This keyword controls electrostatic energy output from a Poisson-Boltzmann calculation The syntax is:

cgcent { mol id | xcent ycent zcent }

The arguments for this keyword are either

mol id

Center the grid on molecule with integer ID id; as assigned in the READ section with a READ mol command (see READ input file section)

or

xcent ycent zcent

Center the grid on the (floating point) coordinates (in Å) at which the grid is centered. Based on the PDB coordinate frame.