.. include:: ../../toolkit-substitutions
.. oe:namespace:: OEMolPotential
.. oe:constnamespace:: OEVarType
.. attention::
|TWOLANGUAGE|
This namespace contains constants which define the type of molecular coordinates
to be optimized.
.. oe:constant:: SolidBody
Defines 6 degrees of freedom: 3 translations and 3 rotations.
Because rotations are represented with quaternions, the total number of variables
is 7.
.. oe:constant:: Torsions
Torsional coordinates which are defined as hindered rotations around single bonds.
Molecule has as many torsions as the number of rotatable bonds.
.. oe:constant:: Cart
3N Cartesian coordinates where N is the number of atoms in the molecule.
.. oe:constant:: TranRotTor
A combination of SolidBody and Torsions defined above, usually used for the
optimization of a ligand inside the protein binding site.