Langevin stabilization of molecular dynamics

  title={Langevin stabilization of molecular dynamics},
  author={Jes{\'u}s A. Izaguirrea and Daniel P. Catarello and Justin M. Wozniak and Robert D. Skeel},
  • Jesús A. Izaguirrea, Daniel P. Catarello, +1 author Robert D. Skeel
  • Published 2001
In this paper we show the possibility of using very mild stochastic damping to stabilize long time step integrators for Newtonian molecular dynamics. More specifically, stable and accurate integrations are obtained for damping coefficients that are only a few percent of the natural decay rate of processes of interest, such as the velocity autocorrelation function. Two new multiple time stepping integrators, Langevin Molly ~LM ! and Brünger–Brooks–Karplus–Molly~BBK–M!, are introduced in this… CONTINUE READING
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