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. Author manuscript; available in PMC: 2017 Dec 4.
Published in final edited form as: J Chem Theory Comput. 2016 Oct 24;12(11):5411–5421. doi: 10.1021/acs.jctc.6b00552

Figure 2.

Figure 2

Convergence of the calculated pKa’s for HP36 (a), BBL (b), HEWL (c) and SNase (d). pKa calculation was performed every 2 ns per replica based on the cumulative values of the unprotonated fractions at all pH. The left and right panels present the GRF-25 and PME-based CpHMD simulations.