[gmx-users] Free energy between surfaces
s.neumann08 at gmail.com
Sat Feb 18 10:25:27 CET 2012
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!
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