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

Coarse-graining strategy for molecular pair interactions: A reaction coordinate study for two- and three-dimensional systems