calcforce — APBS-PDB2PQR 1.6 documentation

# calcforce

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

    calcforce {flag}

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

`no`
  (Deprecated) don’t calculate any forces.
`total`
  Calculate and return total electrostatic and apolar forces for the entire molecule.
`comps`
  Calculate and return total electrostatic and apolar forces for the entire molecule as well as force components for each atom.<br />

The possible outputs from calcforce are:

`tot {n}`
  total force for atom n
`qf {n}`
  fixed charge force for atom n
`db {n}`
  dielectric boundary force for atom n
`ib {n}`
  ionic boundary force for atom n

The values will be printed in three columns which correspond to the x, y, and z components of the force vector.

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.