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.Nonpolar.calculate_energy()for more information. - Polar calculations:
- Boundary elements: see
boundary_element.BoundaryElement.calculate_energy() - Finite difference: see
finite_difference.FiniteDifference.calculate_energy() - Finite element: see
finite_element.FiniteElement.calculate_energy()
- Boundary elements: see
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.