  We investigate and provide optimal sets of reaction coordinates for mixed
pairs of molecules displaying polar, uniaxial, or spherical symmetry in two and
three dimensions. These coordinates are non-redundant, i.e., they implicitly
involve the molecules' symmetries. By tabulating pair interactions in these
coordinates, resulting tables are thus minimal in length and require a minimal
memory space. The intended fields of application are computer simulations of
large ensembles of molecules or colloids with rather complex interactions in a
fluid or liquid crystalline phase at low densities. Using effective
interactions directly in the form of tables can help bridging the time and
length scales without introducing errors stemming from any modeling procedure.
Finally, we outline an exemplary computational methodology for gaining an
effective pair potential in these coordinates, based on the Boltzmann inversion
principle, by providing a step-by-step recipe.
