Uncertainty Quantification in MD Simulations. Part I: Forward Propagation

  title={Uncertainty Quantification in MD Simulations. Part I: Forward Propagation},
  author={Francesco Rizzi and Habib N. Najm and Bert J. Debusschere and Khachik Sargsyan and Maher Salloum and Helgi Adalsteinsson and Omar M. Knio},
  journal={Multiscale Modeling & Simulation},
This work focuses on quantifying the effect of intrinsic (thermal) noise and parametric uncertainty in molecular dynamics (MD) simulations. We consider isothermal, isobaric MD simulations of TIP4P (or four-site) water at ambient conditions, T = 298 K and P = 1 atm. Parametric uncertainty is assumed to originate from three force-field parameters that are parametrized in terms of standard uniform random variables. The thermal fluctuations inherent in MD simulations combine with parametric… CONTINUE READING


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