Hi, I am confused why the handle of Reaxff ffield file ffield.reax still exists after then command “pair_coeff * * ffield.reax C H” have been carried out. I write a call_lammps.cpp: #define LAMMPS_LIB_MPI #include #include #include #include #include #include #include #include “mpi.h” #include “lammps.h” #include “input.h” #include “atom.h” #include “output.h” …

Hello! I want to do molecular dynamics simulations on Perovskite materials. But for that I need data files for those materials.How can I get those data files? Where can I model them? I used VMD for graphene and Boron Nitride. But can’t find other materials there, 1 post - 1 participant Read full topic