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.