Retrieve electrostatic potential values for each residue after running APBS

[valeriaaq22]

Hi!

I am quite new using APBS and would appreciate some help. After running APBS using the PyMol plug-in and visualizing the electrostatic surface of the molecule in the PyMol session, I would like to be able to go back and see what are the actual values of each residue that PyMol has color-coded (red-white-blue). How can I do this?

[sobolevnrm]

The multivalue utility should help you do this: https://github.com/Electrostatics/apbs/blob/main/tools/mesh/multivalue.c

Note that you'll need to set up the calculation carefully (e.g., use PBE for the solvation energy and add back in Coulombic energies) if you are evaluating the potential at atomic centers and want to get meaningful energy values.