Skip to main content
. Author manuscript; available in PMC: 2011 Oct 1.
Published in final edited form as: Polymer (Guildf). 2010 Oct 1;51(21):4985–4993. doi: 10.1016/j.polymer.2010.08.024

Figure 3. Minimum energy structures of PPy quatermers.

Figure 3

Quantum mechanics (QM) minimum energy structures are shown in dark gray. Molecular mechanics (MM) structures are in color (available online). RMSD of undoped PPy structures is 0.145 Å, and RMSD of PPyCl is 0.043 Å. Tight agreement between QM and MM minimum energy structures serves as one validation of the MM model.