Scoring Multipole Electrostatics in Condensed-Phase Atomistic Simulations
J. Phys. Chem. B 117 (2013)
This work proposes an alternative to the computationally expensive MTP molecular dynamics simulations by running a simple PC simulation and later reevaluate-“score’’-all energies using the more detailed MTP force field, and proves the method is a computationally appealing method that can provide insight into the multipolar electrostatic interactions of condensed-phase systems.
@article{Bereau_2013, title={Scoring Multipole Electrostatics in Condensed-Phase Atomistic Simulations}, volume={117}, ISSN={1520-5207}, url={http://dx.doi.org/10.1021/jp400593c}, DOI={10.1021/jp400593c}, number={18}, journal={The Journal of Physical Chemistry B}, publisher={American Chemical Society (ACS)}, author={Bereau, Tristan and Kramer, Christian and Monnard, Fabien W. and Nogueira, Elisa S. and Ward, Thomas R. and Meuwly, Markus}, year={2013}, month=apr, pages={5460–5471} }
