Hello all
I'm attempting to gain a better insight into local structure of water molecules. I utilized the hydrogen bonding tool to visualize hydrogen bonding patterns (image attached). Nontheless, I'm aiming to get some bonding energy values. Is there any tool to calcualted H bonding energies?
Also I was wondering what other sort of structural properties would be of help to make sure the NPT simulation has produced a meaningful output?
Much appreciated,
Serene