Name
Abstract | ||
|---|---|---|
This paper discusses additional stability limitations of multiple time stepping (MTS) integrators for molecular dynamics (MD) that attempt to bridge time scales. In particular, it is shown that when constant-energy (NVE) simulations of Newton's equations of motion are attempted using the Verlet-I/r-RESPA/Impulse, there are nonlinear instabilities when the longest step size is one third and possibly one fourth of the period(s) of the fastest motion(s) in the system. This is demonstrated both thorough the analysis of a nonlinear model problem and through a through set of numerical simulations. |
Year | DOI | Venue |
|---|---|---|
2003 | 10.1145/952532.952568 | SAC |
Keywords | Field | DocType |
fastest motion,molecular dynamic,longest step size,nonlinear instability,additional stability limitation,numerical simulation,multiple time,time scale,nonlinear model problem,equation of motion | Nonlinear system,Mathematical analysis,Instability,Integrator,Impulse (physics),Molecular dynamics,Equations of motion,Nonlinear model,Physics | Conference |
ISBN | Citations | PageRank |
1-58113-624-2 | 1 | 0.39 |
References | Authors | |
5 | 3 | |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Qun Ma | 1 | 28 | 5.08 |
| Jesús A. Izaguirre | 2 | 129 | 15.40 |
| Robert D. Skeel | 3 | 971 | 186.69 |