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

[David van der Spoel]

On Tue, 24 Nov 2009, lammps lammps 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.

In principle you can use g_hbond to get an estimate of the free energy. 
Enthalpy you get by redoing different temperatures. Check J. Phys. Chem. 
B. 110 (2006) 4393.

>
>--
>wende
>
>
>
>--
>wende
>
>

David.
________________________________________________________________________
David van der Spoel, PhD, Professor of Biology
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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