[gmx-users] how to obtain the hydrogen bond energy?
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
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"
On Sun, Nov 22, 2009 at 14:35, lammps lammps <lammp2forum at gmail.com> wrote:
> 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.
> gmx-users mailing list gmx-users at gromacs.org
> 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 gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users