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. Author manuscript; available in PMC: 2020 Nov 12.
Published in final edited form as: J Chem Theory Comput. 2020 Oct 28;16(11):7207–7218. doi: 10.1021/acs.jctc.0c00884

Figure 6.

Figure 6.

Applied thermodynamic coupling parameters (λ) for LJ and electrostatic interactions of (A) absolute and (B) relative FEP/λ-REMD simulation in NAMD. The λ scaling is controlled using "alchElecLambdaStart” and “alchVdwLambdaEnd” keywords.