, is a Liouvillian which is averaged over the time of complete relaxation of the correlation function of the molecular motion (𝑇 ̃≈ 10𝜏 𝑐 ) and over the N copies of the molecules in the simulation; this describes the "average" evolution. This first term is equivalent to deriving averaged NMR parameters from molecular trajectories , which is sufficient is if the correlation times are extremely short. In the context of 2 H NMR, however, it is important to describe the line-broadening effects of the dynamics, which is captured by the "decoherence matrix" Λ ̂= ∫ 〈∆𝐿 ̂(0)∆𝐿 ̂(𝜏)〉 𝑑𝜏 𝑇 0