Cheers pal! :) Steven
On Sat, Feb 18, 2012 at 9:42 AM, Jianguo Li <ljg...@yahoo.com.sg> wrote: > 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 between Two 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 > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
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