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Parameter values used in atomistic molecular dynamics simulations of nhTMEM16.
| Parameter | nhTMEM16 |
|---|---|
| MD engine | Amber |
| PDB ID | 4WIS |
| Lipid type | POPC |
| Forcefield | CHARMM36 |
| Ensemble | NPT |
| Barostat | Berendsen |
| Pressure coupling | 0.5 ps |
| Pressure tensor | Semi-isotropic |
| Thermostat | Langevin |
| Temperature | 303.15 K |
| Friction coefficient | 1 ps−1 |
| Time step | 2 fs |
| Shake | yes |
| Electrostatics | PME |
| Non-bonded cutoff | 8 Å |
| Switching distance | N/A |
| Atom count | 335,204 |
| Aggregate time | 200 ns |
