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. Author manuscript; available in PMC: 2016 Nov 18.
Published in final edited form as: J Phys Chem B. 2016 May 20;120(33):8707–8721. doi: 10.1021/acs.jpcb.6b04439

Figure 4. Convergence of salt-related energy term (kcal/mol) versus grid spacing (Ångstrom).

Figure 4

The nucleic acid 420D was modeled with the full PBE (epsout=80.0, epsin=1.0, istrng=1000). The salt energy is the sum of the ionic energy term and the entropy term in the full PB electrostatic free energy. Top: The salt energy versus grid spacing. The convergence trend lines are fitted with respect to grid spacing in the form of y = a + bxc. Bottom: The deviation between the salt energies and predicted energy at h=0 according to the curve fitting. The deviation is relative and is respect to predicted total solvation free energy.