cgcent¶
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 theREAD
section with aREAD 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.