[lammps-users] Combine two system in LAMMPS with reax potential

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1

I want to simulate ZnO nanowire/Aniline with molecular dynamics. However, I am confronted with a problem.

I chose the Reax potential, and when I run the ZnO nanowire or Aniline(separately) there is no problem. But when combining these two systems in one box, the bond between atoms elongates and moves more.
Does anyone know about my problem?

2

Does the ReaxFF potential file you are using have parameters for all the atom types in the hybrid (combined) system. I.e. has it been parameterized
for systems that contain all those elements?

Are you intializinzing yout combined system in a manner there are no strong overlaps between atoms? If not, they may fly
apart.

Steve