Simulation time Simulation time Error estimates for solvation

0.05

0.07

(B) Butane

0.06

(A) Methane

0.04

0.05 0.03 0.04 0.02 0.03 0.01 2

3

4

Simulation time (ns)

5

0.02

2

3

4

5

Simulation time (ns)

Error estimates for solvation free energy calculations of methane (A) and butane (B) in water, comparing conventional molecular dynamics (◊), WHAM (), REMD (∆), and REMD plus WHAM (X).

1