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. Author manuscript; available in PMC: 2017 Sep 12.
Published in final edited form as: J Chem Theory Comput. 2017 Aug 8;13(9):4535–4552. doi: 10.1021/acs.jctc.7b00262

Figure 8.

Figure 8

NMR deuterium order parameters (SCD) for a hydrated POPC bilayer. Shown are the SCD calculated using the new Drude polarizable force field (red), C36 additive force field (blue), and measured from experiments (black). The results for the C36 force field were taken from Klauda et. al.16 The MD values were calculated at 303 K. The experimental data collected at 300 K is from Seelig and Seelig.72 The open symbols at position 2 of the Sn-2 chain represent the split values of the order parameters for HR and HS.

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