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.