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Reversible reference system propagation algorithm

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Time-stepping algorithm in molecular dynamics
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(March 2024)

Reversible reference system propagation algorithm (r-RESPA) is atime steppingalgorithm used inmolecular dynamics.[1]

It evolves the system state over time,

Γ(t)=eiLtΓ(t=0){\displaystyle \Gamma (t)=e^{iLt}\Gamma (t=0)\,}

where theL is theLiouville operator.

References

[edit]
  1. ^AR Leach.Molecular modelling: principles and applications 1998, p. 363


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