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. Author manuscript; available in PMC: 2021 Aug 11.
Published in final edited form as: J Chem Theory Comput. 2020 Jul 6;16(8):4776–4789. doi: 10.1021/acs.jctc.0c00163

Figure 3.

Figure 3.

Schematic illustration to identify an optimal λ value for the IPDW-FEP method. (a) The original and predicted TI integrands. The solid red line represents the original TI integrands determined from each λ simulation. The dashed blue lines represent the TI integrands predicted based on the configurations sampled at the two end-point λ values, i.e., λ0 and λ1. (b) The difference between the two predicted TI integrands, i.e., δ(λ) of eq. (13). The arrows in (a) indicate the λ value at the minimum of δ(λ) in (b), at which the DW-FEP calculation yields a minimum FE error.