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. Author manuscript; available in PMC: 2014 Jan 28.
Published in final edited form as: J Chem Inf Model. 2012 Dec 20;53(1):267–277. doi: 10.1021/ci300505n

Table 2.

The coupling parameters in the FEP/MD calculations.

λrep 0.0 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0
λdisp 0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0
λelec 0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0
λt,r 0.0 0.025 0.005 0.0075 0.01 0.02 0.04 0.06 0.08 0.1 0.2 0.4 0.6 0.8 1.0