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

[gozde ergin]

Any idea?
Thanks.
> On 13 Oct 2016, at 15:42, gozde ergin <gozdeeergin at gmail.com> wrote:
> 
> 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.