[gmx-users] how to obtain the hydrogen bond energy?
Mark.Abraham at anu.edu.au
Tue Nov 24 12:34:22 CET 2009
lammps lammps 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?
First, you have to define the energy change :-) Then, seek to measure it.
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