cgcent

.. currentmodule:: apbs.input_file.calculate.finite_difference

Note

This command has been ported to the new APBS syntax (see :ref:`new_input_format`): see :func:`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 :ref:`read_old_input`)

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.