Molecular Dynamics with Multiple Time Scales: How to Avoid Pitfalls.

@article{Morrone2010MolecularDW,
  title={Molecular Dynamics with Multiple Time Scales: How to Avoid Pitfalls.},
  author={Joseph A Morrone and Ruhong Zhou and Bruce J. Berne},
  journal={Journal of chemical theory and computation},
  year={2010},
  volume={6 6},
  pages={1798-804}
}
Multiple time scale methodologies have gained widespread use in molecular dynamics simulations and are implemented in a variety of ways across numerous packages. However, performance of the algorithms depends upon the details of the implementation. This is particularly important in the way in which the nonbonded interactions are partitioned. In this work… CONTINUE READING