[gmx-users] how to obtain the hydrogen bond energy?

Omer Markovitch omermar at gmail.com
Tue Nov 24 12:53:44 CET 2009

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 .


On Sun, Nov 22, 2009 at 14:35, lammps lammps <lammp2forum at gmail.com> 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
> --
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