The REBO or AIREBO potentials for CHO syatems are quite complicated and I
cannot promise when I or other potential developers could add it. If you or
others want to take an effort to do it, I will appreciate it. I have tried
to derive some equations in the manual of v2.4.1, but I never find a time
to implement it.
孙琳 <sunlin18@xxxxxxxxxx> 于 2020年7月5日周日 13:16写道：
Here's another question on REBO potential. According to references, for
twisted bilayer graphene (tBLG),it seems that potentials REBO + LJ or
AIREBO are more suitalbe than potentials optTersoff + LJ. However, there is
no REBO potential for graphene in the version of GPUMD-2.4-correction.
I have tried to make my own script for graphene's REBO potential based on
the "rebo_mos2.cu" file. However, the REBO potential for C/H/O system is
more complicated that mos2 because there is four-body potential. I'm
familiar with C and matlab, but I have little idea on the CUDA. Thus, it's
really hard for me to complete this goal. Do you have any plans to
include REBO potential for graphene or C/H/O system in the next GPUMD