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