Step | Constrain/Algorithm | Temperature | Pressure | Time | Neighborsearching | Electrostatic interactions (long-range) | Temperature coupling | Pressure coupling |
---|---|---|---|---|---|---|---|---|
Geometry Optimization | No | - | - | 2Â ns | grid | Particle Mesh Ewald (PME) | - | - |
Temperature constant | No | 300Â K | - | 0.1Â ns | grid | PME | V-rescale | - |
Pressure constant | No | - | 1Â bar | 0.1Â ns | grid | PME | - | Parrinello-Rahman |
Total molecular dynamics | Yes/steep = steepest descent minimization | 300 K | 1 bar | 10 ns | grid | PME | V-rescale | Parrinello-Rahman |