<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>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: <br></span></div><div><span>Ronen Zangi, Morten Hagen, and B. J. Berne. 2007. Effect of Ions on the Hydrophobic Interaction between Two Plates. J. AM. CHEM. SOC. 2007, 129, 4678-4686<br></span></div><div><br></div><div>Jianguo <br></div> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> Steven Neumann <s.neumann08@gmail.com><br> <b><span style="font-weight: bold;">To:</span></b> Discussion list for GROMACS users <gmx-users@gromacs.org>
<br> <b><span style="font-weight: bold;">Sent:</span></b> Saturday, 18 February 2012, 17:25<br> <b><span style="font-weight: bold;">Subject:</span></b> [gmx-users] Free energy between surfaces<br> </font> </div> <br><div id="yiv496066608">Dear Gmx Users,<br><br>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?<br>
<br>If you have any ideas, please share!<br><br>Steven <br>
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