TABLE 1.
Summary of the simulated systems and simulation conditions
| Simulation | Method | Water | Na+ | Cl− | I [m] |
|---|---|---|---|---|---|
| B0 | MD | 4111 | — | — | 0.00 |
| BN | MD | 4101 | 10 | — | 0.07 |
| BE | MD | 3593 | 264 | 254 | 4.00 |
| Z0 | MD | 4102 | — | — | 0.00 |
| ZN | MD | 4092 | 10 | — | 0.07 |
| ZE | MD | 3584 | 264 | 254 | 0.07 |
| BZ0 | TMD | 4111 | — | — | 0.00 |
| BZN | TMD | 4101 | 10 | — | 0.07 |
| BZE | TMD | 3593 | 264 | 254 | 4.00 |
The codes used in this article to refer to specific simulations are indicated (the letter B or Z denotes the starting conformation; BZ denotes a B-to-Z transition simulation; 0 denotes the absence of counterions; N denotes a neutralizing amount of counterions; and E denotes an excess of counterions). The ionic strength I of the solution is also reported (calculated for the counterions only, in molal units).