[gmx-users] Free energy: sum or average

[VITALY V. CHABAN]

Upon free energy calculations via continuous decoupling,

free-energy              = yes
couple-moltype           = MOL
couple-lambda0           = vdw-q
couple-lambda1           = none
couple-intramol          = no
init-lambda              = 1.0
delta-lambda             = -4e-8
sc-alpha                 = 1.0
sc-power                 = 1.0
sc-sigma                 = 0.3


*should dG/d(lambla) be integrated or averaged to get the free energy
difference between lambda=1 and lambda=0? *