REBO potential for MoS2

Dear LAMMPS developer,

I would like to REBO potential file for MD simulation through LAMMPS.
The REBO potential file is available over Sinnott Research Group ( https://research.matse.psu.edu/sinnott/software ).
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

But problem is that, above pair_style rebomos not working in LAMMP.
Please suggest me how to do enable this pair style.
Thanks
SUNIL

Dear LAMMPS developer,

I would like to REBO potential file for MD simulation through LAMMPS.
The REBO potential file is available over Sinnott Research Group ( https://research.matse.psu.edu/sinnott/software ).
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

But problem is that, above pair_style rebomos not working in LAMMP.
Please suggest me how to do enable this pair style.

there is no pair style “rebomos” in the LAMMPS distribution. you would have to obtain it elsewhere.

axel.

You need to compile the source file for this pair style within LAMMPS to enable it. Should be easy. I know some students have done it.

Zheyong

Dr. SUNIL KUMAR <suniliitd14@…1125…> 于 2019年9月21日周六 14:04写道: