On May 3, 2010, at 6:40 PM, abdullah ahmed wrote:

Actually I'd just like to know why both structures have such similar coloumb energy values. If an electro-static interaction is being made in one structure and not in the other then their coloumb energy values should be different too, no? Wouldn't this be visible with simple energy minimisation?
How different are they?

You mention you use encad with "full solvent". Does that mean you ahve the protein
solvated in a box of water?

If your point is only to show that in one case you have an electrostatic interaction and not in the other you might just need to show that with an image! The energies after minimization
are not necessarily more meaningful ...

I would prefer to not do molecular dynamics, because the structure is biologically optimal in this conformation and molecular dynamics may move it too much.

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