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Parameters used for the Lennard-Jones reference potential in the EPSR simulations. Partial charges were put on the oxygen and methylene hydrogens. No charges were put on the nitrogen atoms.
| Atom | Coulomb Charges (e) | ε (kJ/mole) | σ (Å) |
|---|---|---|---|
| H1 | +0.25 | 0.00 | 0.00 |
| N1 & N2 | 0.00 | 0.70 | 3.20 |
| O1 | −0.50 | 0.65 | 3.10 |
