OERunType

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.