Deriving effective mesoscale potentials from atomistic simulations

@article{Reith2003DerivingEM,
  title={Deriving effective mesoscale potentials from atomistic simulations},
  author={D. Reith and M. P{\"u}tz and F. M{\"u}ller-Plathe},
  journal={Journal of Computational Chemistry},
  year={2003},
  volume={24}
}
We demonstrate how an iterative method for potential inversion from distribution functions developed for simple liquid systems can be generalized to polymer systems. It uses the differences in the potentials of mean force between the distribution functions generated from a guessed potential and the true distribution functions to improve the effective potential successively. The optimization algorithm is very powerful: convergence is reached for every trial function in few iterations. As an… Expand
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