Identifying systematic errors in a power spectral analysis of simulated lipid membranes.

The elastic properties of lipid membranes can be measured by monitoring their thermal fluctuations. For instance, comparing the power spectra of membrane shape or lipid director fluctuations with predictions based on suitable continuum theories gives access to bending-, tilt-, and twist-moduli. However, to do so in a computer simulation, we must first define a continuum surface shape and lipid director field from the discrete configurations of lipid molecules in a typically fairly small box. Here, we show that the required mapping choices, as well as the details of the subsequent data analysis, can shift the measured values of these moduli by far more than their statistical uncertainties. We investigate the resulting systematic errors on the basis of atomistic simulation trajectories for 13 different lipids, previously published by Venable et al. [Chem. Phys. Lipids 192, 60-74 (2015)]. Specifically, we examine mapping choices for surface- and tilt-field definitions, normalizing and averaging lipid directors, accounting for wave vector dependent time autocorrelations, error propagation, and finding the right fitting range. We propose a set of criteria that may help to decide upon a particular combination of choices underlying the fluctuation analysis, and we make several recommendations based on these. While systematic shifts in observables that are extracted from large-wavelength limits vanish, in principle, for sufficiently large system size, no such exact limit exists for intrinsically local parameters, such as the twist modulus or the splay-tilt coupling, and so not all potential choices can be trivially verified.