. Author manuscript; available in PMC: 2010 Aug 1.

Published in final edited form as: J Comput Chem. 2009 Aug;30(11):1719–1725. doi: 10.1002/jcc.21285

Table I.

Compiled Expectation Values of dV/dλ

λ_i	Expectation Value of dV/dλ at λ_i (kcal/mol)
λ_i	TI-GS	TI-WHAM	Individual Lambda TI- MBAR	All Lambdas TI-MBAR	Analytical
0.04691	+3.904 ± 0.004	+3.138 ± 0.008	+3.922 ± 0.001	+3.922 ± 0.000	+3.923
0.23077	+3.69 ± 0.01	+2.54 ± 0.02	+3.714 ± 0.005	+3.722 ± 0.002	+3.722
0.50000	−0.09 ± 0.08	−0.08 ± 0.06	−0.06 ± 0.04	+0.01 ± 0.02	+0.000
0.76923	−3.703 ± 0.006	−2.48 ± 0.02	−3.710 ± 0.005	−3.721 ± 0.002	−3.722
0.95309	−3.926 ± 0.003	−3.125 ± 0.004	−3.922 ± 0.001	−3.922 ± 0.000	−3.923
Delta G	−0.03 ± 0.02	−0.01 ± 0.02	−0.02 ± 0.01	+0.002 ± 0.006	+0.000