calcenergy

Note

Some versions of this command have been ported to the new APBS syntax (see YAML- and JSON-format input files):

• Nonpolar calculations:

  See Nonpolar.calculate_energy() for more information.

This optional keyword controls energy output from an apolar solvation calculation. The syntax is:

calcenergy <flag>

where flag is a string denoting what type of energy to calculate:

no

(Deprecated) Don’t calculate any energies.

total

Calculate and return total apolar energy for the entire molecule.

comps

Calculate and return total apolar energy for the entire molecule as well as the energy components for each atom.

Note

This option must be used consistently (with the same flag value) for all calculations that will appear in subsequent PRINT input file section statements.