calcenergy — APBS-PDB2PQR 1.6 documentation

# calcenergy

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.