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APBS‎ > ‎User guide‎ > ‎Running APBS‎ > ‎Input files‎ > ‎ELEC input file section‎ > ‎ELEC keywords‎ > ‎

calcenergy

This optional keyword controls electrostatic energy output from a Poisson-Boltzmann calculation. Note that this option must be used consistently for all calculations that will appear in subsequent PRINT statements. For example, if the statement print energy 1 - 2 end appears in the input file, then both calculations 1 and 2 must have calcenergy keywords present with the same values for flag. The syntax for this keyword is:

calcenergy { flag }

where flag is a text string that specifies the types of energy values to be returned:

no
(Deprecated) don't calculate any energies.  This is the same as not including the calcenergy command in the input file.
total
Calculate and return total electrostatic energy for the entire molecule.  For the nonlinear PB equation, this energy is
where epsilon is the dielectric function, rho is the charge distribution, phi is the electrostatic potential, c_i is the concentration of each mobile ionic species i, q_i is the charge of each species, V is the steric solute-ion exclusion potential.  For the linearized PB equation, this energy is calculated by the integral

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