August 1, 1992The Journal of Chemical Physics
Reversible multiple time scale molecular dynamics
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Implication
Computational modeling study demonstrates reversible multiple time scale algorithms accelerate molecular dynamics simulations, highlighting improved numerical stability over prior methods.
Key Points
- To develop stable, time-reversible multiple time scale integrators for molecular dynamics simulations using operator factorization methods.
- Applied Trotter factorization to the Liouville propagator to derive new reversible reference system propagator algorithms (RESPA).
- Benchmarked the algorithms on standard paradigmatic physical model systems and extended the formulation to systems coupled to Nosé thermostats.
- Derived RESPA integrators that retain time-reversibility and exhibit substantially greater numerical stability compared to previous formulations.
- Accelerated the calculation of equations of motion for physical systems characterized by separated time scales, long-range forces, and thermostat dynamics.
Cite This Study
Tuckerman et al. (1992) studied this question.