[gmx-users] Free energy: sum or average

[Szilárd Páll]

On Sun, Mar 13, 2016 at 7:18 PM, VITALY V. CHABAN <vvchaban at gmail.com>
wrote:

> 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? *
>

The former, but I'd use BAR.

You may want to check out the literature and/or tutorials like the ones on
e.g. www.alchemistry.org.

--
Szilárd


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