The REBO-LJ potential for Mo-S systems
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This is a potential developed by Liang et al. specifically for Mo-S systems.
Check the literature.
Potential file format
The potential file for this potential model reads
rebo_mos2 # Nothing here, because this is a special potential model and # the parameters are thus hard coded
- When preparing the xyz.in file, one has to define Mo atoms as type 0 and S atoms as type 1.