Hamiltonian cycle systems of the cocktail party graph, J.
It is important to note that the number of tridimensional structures expands geometrically with the number of possible combinations for the dihedral angles in the structure.
The degree of similarity observed for the internal variables discussed previously (bond lengths and bond angles) was not observed for the dihedral angles.
From the comparison of the dihedral angles from the 118 selected structures, we identified 10 groups of conformations with high structural similarity.
Even more impressive in this respect was the PCA of dihedrals (Figure 1(d)).
Here, CHARMM revealed the trajectory progressing most smoothly, while AMBER and GROMACS exhibited comparable levels of "thermal noise" Focussing on the relative contribution of the three types of motion analyzed by PCA, an approximately equal role of angles and dihedrals was observed for GROmAcS, AMBER(RESP), and AMBER(bcc), while CHARMM prioritized contributions due to angles (compare sizes of blue and green areas of the pie charts in Figures 2(a)-2(d)).
1, and the selected bond lengths, bond angles and dihedral angles are listed in Table 1.
However, the non-planar geometry of the phenothiazine and 3,4-ethylenedioxythiophene units as illustrated by the relatively large C4-C5-N10-C9 and C20-O24- C25-C26 dihedral angles that suppresses aggregation is also a prerequisite for the high power conversion efficiency of the TMH15 dye.