delta G = -R*T*ln(K). Now its just a matter of describing your hbond cleavage reaction. For water, the reaction is usualy bonded<-->nonbonded, and a geometrical criteria is usualy applied. Take a look for example at this paper: "The Distribution of Acceptor and Donor Hydrogen Bonds in Bulk Liquid Water" http://www.informaworld.com/smpp/content?content=10.1080/00268970701877921 .
--Omer. On Sun, Nov 22, 2009 at 14:35, lammps lammps <[email protected]> wrote: > Hi, > > I used the OPLS-AA FF to simulate the PEO and water systems. The are > hydrogen bond between PEO and water. I want to obtain the average energy of > these dydrogen bond. How can I do? Should I calculate the free energy? > > Any idea is appreciated. Thanks in advance. > > -- > wende > > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [email protected]. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php >
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