RMC_POT: A computer code for reverse monte carlo modeling the structure of disordered systems containing molecules of arbitrary complexity

@article{Gereben2012RMC_POTAC,
  title={RMC_POT: A computer code for reverse monte carlo modeling the structure of disordered systems containing molecules of arbitrary complexity},
  author={Orsolya Gereben and L{\'a}szl{\'o} Pusztai},
  journal={Journal of computational chemistry},
  year={2012},
  volume={33 29},
  pages={2285-91}
}
An approach has been devised and tested for preserving the molecular dynamics molecular geometry taking into account energetic considerations during Reverse Monte Carlo (RMC) modeling. Instead of the commonly used fixed neighbor constraints, where molecules are held together by constraining distance ranges available for the specified atom pairs, here molecules are kept together via bond, angle, and dihedral potential energies. The scaled total potential energy contributes to the measure of the… CONTINUE READING