Cheers pal! :)<br><br>Steven<br><br><div class="gmail_quote">On Sat, Feb 18, 2012 at 9:42 AM, Jianguo Li <span dir="ltr"><<a href="mailto:ljggmx@yahoo.com.sg">ljggmx@yahoo.com.sg</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><div style="font-size:12pt;font-family:times new roman,new york,times,serif"><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"> <hr size="1"> <b><span style="font-weight:bold">From:</span></b> Steven Neumann <<a href="mailto:s.neumann08@gmail.com" target="_blank">s.neumann08@gmail.com</a>><br>
<b><span style="font-weight:bold">To:</span></b> Discussion list for GROMACS users <<a href="mailto:gmx-users@gromacs.org" target="_blank">gmx-users@gromacs.org</a>>
<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><div><div class="h5">
<br><div>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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