fix_qeq_reax.cpp in ReaxFF

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1

Hi,

We use LAMMPS with REAX/C. In “fix_qeq_reax.cpp” , I do not understand the factor conversion #define EV_TO_KCAL_PER_MOL 14.4 given in “fix_qeq_reax.cpp”

Can someone explain us more detail for this value? I think that the factor conversion eV to Kcal/mol is 23.06 not 14.4!

Thanks for your help. Regards,

Omar

2

Maybe Aidan or Metin can answer this Q.

Steve