# OERunTypeΒΆ

This namespace contains constants describing the type of optimization run.

SinglePoint

Indicates a single-point geometry run.

TorsionsOpt

Optimization in torsional coordinates. In the case of a ligand in the protein active
site, translational and rotational degrees of freedom are included in the optimization.
Terms `torsional coordinates` defines a set of rotors in the molecules. Numerical
values of `torsional coordinates` are dihedral angles defined by Cartesian coordinates
of 4 bonded atoms `a-b-c-d` where the middle bond between atoms b and c is a
rotatable bond. Please look at the OEChem documentation for the definition of
`rotatable bond`. Bonds a-b and c-d are selected arbitrarily but uniquely, so a single
dihedral angle is assigned to each torsional coordinate. `Torsional coordinates` are
a subset of `torsional space`, however usually the latter term is used
synonymously with the former.

CartesiansOpt

Optimization in atomic Cartesian coordinates.

SolidBodyOpt

This flag applies only for the optimization of a ligand inside the protein. Both
translational and rotational degrees of freedom are optimized. Term `solid body
optimization` means that only 6 degrees of freedom are allowed to change during
optimization. Those are 3 translational and 3 rotational degrees of freedom.
In our implementation 3 rotational degrees of freedom are described by 4 quaternions.
Please consult any molecular physics or mechanics textbook for the definition of
terms `translational-rotational degrees of freedom` and `quaternions`.