One way to get the free energy is to measure the force as a function of
distance and do the integration to get the PMF, as used in the paper:
Ronen Zangi, Morten Hagen, and B. J. Berne. 2007. Effect of Ions on the
Hydrophobic Interaction betweenTwo Plates. J. AM. CHEM. SOC. 2007, 129,
4678-4686
Jianguo
________________________________
From: Steven Neumann <s.neuman...@gmail.com>
To: Discussion list for GROMACS users <gmx-users@gromacs.org>
Sent: Saturday, 18 February 2012, 17:25
Subject: [gmx-users] Free energy between surfaces
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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