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. Author manuscript; available in PMC: 2022 May 20.
Published in final edited form as: J Phys Chem A. 2021 Mar 30;125(19):4216–4232. doi: 10.1021/acs.jpca.1c00736

Figure 7:

Figure 7:

The wallclock time required to optimize the vFEP (Eq. 2) and MBAR/UWHAM (Eqs. 20 and 23) objective functions for the 2D alanine dipeptide FES as a function of the number of umbrella window simulations. Each simulation contributes 2000 data points.