<div dir="ltr">delta G = -R*T*ln(K). Now its just a matter of describing your hbond cleavage reaction.<br>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" <a href="http://www.informaworld.com/smpp/content?content=10.1080/00268970701877921">http://www.informaworld.com/smpp/content?content=10.1080/00268970701877921</a> . <br>
--Omer.<br><br><div class="gmail_quote">On Sun, Nov 22, 2009 at 14:35, lammps lammps <span dir="ltr"><<a href="mailto:lammp2forum@gmail.com">lammp2forum@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Hi,<br><br>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?<br>
<br>Any idea is appreciated. Thanks in advance.<br clear="all"><font color="#888888"><br>-- <br>wende<br>
</font><br>--<br>
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