pair_style momb example

This folder contains a example of the use of pair_style momb for system containing Ag, ethylene glycol (EG) and polyvinylpyrrolidone (PVP). The pair_style is designed for the interaction between metals and organic compounds. For this Ag-EG-PVP system, we use pair_style momb for the interaction between Ag and the oxygen atom in EG and PVP, as described in the publication listed below.

Zhou, Ya, Wissam A. Saidi, and Kristen A. Fichthorn. "A force field for describing the polyvinylpyrrolidone-mediated solution-phase synthesis of shape-selective Ag nanoparticles." The Journal of Physical Chemistry C 118, no. 6 (2014): 3366-3374. http://pubs.acs.org/doi/abs/10.1021/jp412098n

Other potentials used for this Ag-EG-PVP system includes the EAM, Morse, and CHARMM potential. We note that the EAM potential file, 'Ag_O1X5.5_O2X0.55.eam.fs', also contains the information about the one-way electron density donation from the oxygen atoms to Ag atoms.