To interpret the molecular dynamics from the measured NMR spin relaxation times, we set out to perform MD simulations that reproduce the experimental spin relaxation times without any further fitting, and thereby directly provide interpretation for the experimental data. Because Amber-based force fields with water models derived from TIP4P were previously successful in such tasks for partially disordered proteins, we first simulated an SDS micelle in water with parameters from AmberTools. However, this micelle proceeded to a gel-like phase with slow dynamics and deuterium spin relaxation times diverging from experimental data obtained from the literature (Fig. ). On the other hand, another popular protein force field with SDS parameters available, CHARMM36, is parameterized with the TIP3P 27 based water model, which suffers from low water viscosity and overly rapid dynamics, leading to incorrect spin relaxation time values that do not relate well to data obtained by experiments. This is indeed observed also in our simulations in Fig. . Therefore, we proceeded to use CHARMM36 parameters with OPC water model 28 that has a viscosity value in good agreement with experiments. This combination has been previously shown to give reasonable results for bilayers and monolayers. Indeed, SDS micelles simulated with CHARMM36 parameters and the OPC water model remain in a fluid-like phase and predict deuterium spin relaxation times that are in good agreement with experiments (Fig. ).