Variable timestep algorithm for molecular dynamics simulation of non-equilibrium processes
A simple, yet robust variable timestep algorithm is developed for use in molecular dynamics simulations of energetic processes. Single-particle Kepler orbits are studied to study the relationship between trajectory properties and the critical timestep for constant integration error. Over a wide vari...
| Main Authors: | , |
|---|---|
| Format: | Journal Article |
| Published: |
Elsevier
2015
|
| Online Access: | http://hdl.handle.net/20.500.11937/11578 |