[gmx-users] Thermodynamic integration and re-weighting method

[gozde ergin]

Dear all,

I will use Gromacs to calculate the chemical potential difference of solvation a surfactant molecule on the surface.
System covers water molecules covered with surfactant molecules.
I will apply flat-bottom restraint to the surfactant molecules in order to stabilise them on surface. I will not let them to go inside the bulk.
My question is how should I re-weight the free energy value to remove the effect of flat-bottom restraint potential?

Thanks in advance.