Skip to main content
. Author manuscript; available in PMC: 2016 Aug 15.
Published in final edited form as: Methods Enzymol. 2016 Jul 1;577:185–212. doi: 10.1016/bs.mie.2016.05.054

Fig. 6.

Fig. 6

Gas-phase RP–FM applied to proton transfer between ammonium and ammonia: (A) Energy profiles along MEPs of PM3-SRPs optimized using the RP–FM procedure against atomic forces obtained at the HF/3–21 level; (B) Average force deviations between PM3-SRPs and HF/3–21G over RP–FM iterations; and (C) Force deviations decomposed to individual configurations along MEP. Reprinted with permission from Zhou, Y., & Pu, J. (2014). Reaction path-force matching: A new strategy of fitting specific reaction parameters for semiempirical methods in combined QM/MM simulations. Journal of Chemical Theory and Computation, 10, 3038–3054. Copyright (2014) American Chemical Society.