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. Author manuscript; available in PMC: 2013 Jul 25.
Published in final edited form as: J Chem Theory Comput. 2012 Jul 25;8(9):3022–3033. doi: 10.1021/ct3003817

Table 5.

The number of λ states used in the evaluation of the free energy differences of Fig. 2 for each of the mutation phases MPH1 and MPH2. More details on MPH1 and MPH2 are available in Table 1 and Table 2. The last column shows the total simulation time for each stage in the cycle.

MPH1 MPH2 Total simulation time
ΔFI-Q,solv 33 33 132ns
ΔFI-Q,vac 33 33 132ns
ΔFI,solv 35 23 116ns
ΔFQ,solv 35 23 116ns