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 [email protected] [email protected] http://xray.bmc.uu.se/~spoel ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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