[gmx-users] Free energy between surfaces

[Steven Neumann]

Dear Gmx Users,

I am wondering whether you know a technique for calculating the free energy
between charged surfaces - I want to calculate distance when the deltaG=0
so that the surfaces are in equilibrium - closer distance will make that
they repeal each other, longer (deltaG<0). Will Umbrella Samling would be
ok for those calculations? If I pull a whole surface away from another (in
NPT) the box vectors will descrease to maintain the same density of water.
Thus, the surface will be smaller, am I right? How about pbc?

If you have any ideas, please share!

Steven
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