Timestep Type
Timestep strategy for molecular dynamics
| Keyword | Parameters | Description |
|---|---|---|
Fixed |
– | Use a pre-defined fixed timestep |
AverageSquared |
– | Use the variable timestep strategy of Marks and Robinson.[1] This algorithm is robust but tends to give too-small timesteps for molecular (bound) systems |
Auto |
– | Use a custom algorithm which scales the timestep based on the maximal interatomic force only (i.e. that arising from pair potential contributions), and which uses a specified fixed timestep as its limiting maximum. The algorithm permits a minimum timestep two orders of magnitude smaller than the defined fixed timestep. If the determined timestep is smaller than this limit, it is assumed that no suitable timestep is available at the current point. |
[1] “Variable timestep algorithm for molecular dynamics simulation of non-equilibrium processes”, N. A. Marks and M. Robinson, Nucl. Instrum. Meth. B 352, 3 (2015), 10.1016/j.nimb.2014.11.094