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. 2022 May 22;36(4):263–277. doi: 10.1007/s10822-022-00443-8

Table 2.

λ-state schedule, with accompanying decoupling parameters for van der Waals (λvdW) and electrostatic (λelec) interactions defining each λ-state

λ-states 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
λvdW 1.0 1.0 1.0 1.0 1.0 1.0 0.81 0.64 0.49 0.36 0.25 0.16 0.09 0.04 0.01 0.00
λelec 1.0 0.8 0.6 0.4 0.2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0