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

lammps lammps lammp2forum at gmail.com
Sun Nov 22 13:35:42 CET 2009


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.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20091122/7c1989f8/attachment.html>

More information about the gromacs.org_gmx-users mailing list