Figure 10
From: A molecular fragment cheminformatics roadmap for mesoscopic simulation
Compartment definitions in the simulation box with B[START]-4A-A[END] B[START]-4A-A[END] molecules in spatial tube representation (fragments A in green, fragments B in orange, bulk fragments are scaled down in red. Center window: Compartment editor; upper left: Layer and sphere compartment with random molecule positions, upper right: Sphere compartment with radial molecule orientation and random layer compartment, lower left: Sphere compartment with radial molecule orientation and layer compartment with double layer orientation, lower right: Sphere compartment with radial molecule orientation and layer compartment with single layer orientation.