Table 1 Molecular dynamics simulations parameters.
From: Characterizing conformational states in GPCR structures using machine learning
Step | Time | Tcouple | Pcouple | Integrator |
|---|---|---|---|---|
Energy minimization | 50 000 steps | – | – | Steepest descent minimization |
Nvt | 100 ps | V-rescale | – | Leap-frog |
Npt | 1000 ps | Nose-Hoover | Parrinello-Rahman | Leap-frog |
Molecular dynamics | 20 ns | V-rescale | Parrinello-Rahman | Leap-frog |
