The third generation of the charge-optimized many body potential (COMB3), which merges variable charge electrostatic interactions with a classical analytical potential, has the capacity to treat a variety of elements and multifunctional systems. See the figure below for the available COMB3 parameterizations for binary systems. The ternary and above systems include Al/O/N, Pt/O/H, Ti/O/N, C/O/H, Cu/Zn/C/O/H, Ti/C/O/H.   A tarball file which includes COMB3 implementation in LAMMPS is available here. Please download it and read the readme.txt. Make sure you can reproduce the results in "example" folder before your usage. It is worthwhile to note that the cutoff radius for the Coulomb interactions in COMB3 is 11.1 angstroms. The size of the system along each direction cannot be less than 11.1 angstrom if the periodic boundary condition is enforced in that direction.

“Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials”,  Tao Liang,  Tzu-Ray Shan,  Yu-Ting Cheng,  Bryce D. Devine,  Mark Noordhoek, Yangzhong Li,   Zhize Lu,  Simon R. Phillpot,   Susan B. Sinnott, Materials Science and Engeering: Reports 74 (2013) 255-279.

“Reactive Potentials for Advanced Atomistic Simulations”, Tao Liang, Yun Kyung Shin, Yu-Ting Cheng, Dundar E. Yilmaz, Karthik Guda Vishnu, Osvalds Verners, Chenyu Zou, Simon R. Phillpot, Susan B. Sinnott, and Adri C.T. van Duin, Annual Review of Materials Research 43 (2013) 109-129.  DOI:10.1146/annurev-matsci-071312-121610

“Optimized utilization of COMB3 reactive potentials in LAMMPS”,  Robert Slapikas,  Ismaila Dabo,  Susan B. Sinnott, The Journal of Chemical Physics152 (2020). ; DOI: 10.1063/5.0009011

REBO-MoS2 in Lammps

The enclosed MoS2 potential uses the similar functional forms that are used in the reactive empirical bond order (REBO). Please acknowledge to Dr. Douglas Spearot at University of Florida, whose research group implemented this potential in LAMMPS. A ZIP file which includes the REBO-MoS2 in LAMMPS is available here. For usage of this potential in LAMMPS, add these two lines in LAMMPS input file.

pair_style      rebomos
pair_coeff      * * MoS.REBO.set5b M S

Parametrization of a reactive many-body potential for Mo–S systems, Tao Liang, Simon R. Phillpot, and Susan B. Sinnott, Physical Review B, 79 (2009) 245110. DOI:10.1103/PhysRevB.79.245110


Please inquire Dr. Kyeongjae Cho at University of Texas at Dallas for REBO-CHO in LAMMPS. 


“Reparameterization of the REBO-CHO potential for graphene oxide molecular dynamics simulations”, Alexandre F. Fonseca, Geunsik Lee, Tammie L. Borders, Hengji Zhang, Travis W. Kemper, Tzu-Ray Shan, Susan B. Sinnott, and Kyeongjae Cho, Physical Review B, 84 (2011) 075460. DOI:10.1103/PhysRevB.84.075460