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. Author manuscript; available in PMC: 2018 Sep 12.
Published in final edited form as: J Chem Theory Comput. 2017 Aug 31;13(9):4593–4603. doi: 10.1021/acs.jctc.7b00690

Figure 6.

Figure 6

A structure of a target system (in this study, an actin filament) is likely to be known from experiment, and as such is in a relatively deep local free-energy minimum. Hence, the observed values for a CV (Q) are likely to be normally distributed around a single value (with a roughly harmonic potential of mean force F(Q)). When a sub-structure such as an actin monomer is removed to solution, the starting structure (A) will likely still be near a local free energy minimum, however there may be alternative lower free-energy configurations (B). The initially-estimated Lagrange multipliers needed to have the subsystem stay in state A will depend on whether the system starts in state A or B.