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Parameters for the MD simulations
| Step | Duration (ps) | Time step (fs) | Thermostat/barostat | Backbone Force constant (kJ/mol/nm2) | Side chain Force constant (kJ/mol/nm2) |
|---|---|---|---|---|---|
| 1 | 25 | 1 | Berendsen/- | 4000.0 | 2000.0 |
| 2 | 25 | 1 | Berendsen/- | 2000.0 | 1000.0 |
| 3 | 25 | 1 | Berendsen/Berendsen | 1000.0 | 500.0 |
| 4 | 100 | 2 | Berendsen/Berendsen | 500.0 | 200.0 |
| 5 | 100 | 2 | Berendsen/Berendsen | 200.0 | 50.0 |
| 6 | 100 | 2 | Berendsen/Berendsen | 50.0 | 0.0 |
| 7 | 1000 | 2 | Nose-Hoover/Parrinello Rahman | 0.0 | 0.0 |
