This optional keyword controls electrostatic force output from a multigrid (mg-manual, mg-auto, or mg-para) 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 force 1 - 2 end appears in the input file, then both calculations 1 and 2 must have
calcforce keywords present with the same values for
flag. The syntax for this keyword is:
flag is a text string that specifies the types of force values to be returned:
- (Deprecated) don't calculate any forces.
- Calculate and return total electrostatic and apolar forces for the entire molecule.
- Calculate and return total electrostatic and apolar forces for the entire molecule as well as force components for each atom.