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Final set of DLVO parameters [Eq. (16)] for the PMF profile generated from the adaptive windowed-umbrella sampling (AWUS) simulations.
| Parameters for final PMF profile | |||||
|---|---|---|---|---|---|
| Parameter | a | b | c | d | ro |
| Value | −27.598 | −22 410 | 2.7575×107 | 1.3453 | −0.77671 |
| Units | (kcal Å)/mol | (kcal Å6)/mol | (kcal Å12)/mol | kcal/mol | Å |
