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. Author manuscript; available in PMC: 2017 Aug 4.
Published in final edited form as: J Chem Theory Comput. 2017 Mar 27;13(4):1812–1826. doi: 10.1021/acs.jctc.6b01059

Figure 3.

Figure 3

Notes of caution when modifying LJ parameters for different force fields. In all panels, the experimental osmotic coefficients are shown in gray. A. Computed osmotic coefficients of Ser and Thr at 2 M obtained using the AMBER force field with the TIP4P-Ew water model (blue), and after applying the Nerenberg group’s modifications to solute-solute interactions (SS, green), to solute-water interactions (SW, yellow), and to both types of interaction (SS+SW, red). B. Computed osmotic coefficients of Ser and Thr at 2 M obtained using the AMBER force field with TIP3P water (blue), after applying the modification described by the Aksimentiev group (green), and after applying an additional modification to the hydroxyl O interactions (yellow). C. Computed osmotic coefficients of Pro at 2 M obtained using the CHARMM, GROMOS, and OPLS-AA force fields (blue), and after applying modifications (green); for OPLS-AA, the osmotic coefficient obtained with in-house modified parameters for Pro is shown in light green.