How does one introduce the possibility of breaking a bond in a molecule during MD simulation?

I only found the cases when we just introduce the harmonic potential $U_{ij} = \frac{1}{2}k(r_i - r_j)^2$ for atoms in a molecule or introduce an additional equation restricting the length of a bond during simulaton.

Nevertheless, it is still not clear for me how we can take into account the breaking bond result?

  • 2
    $\begingroup$ This question would probably fit better on the new Materials Modeling SE $\endgroup$
    – Tyberius
    Commented May 16, 2020 at 21:01
  • 1
    $\begingroup$ There is also a molecular-dynamics tag on MMSE. $\endgroup$ Commented May 17, 2020 at 2:03
  • $\begingroup$ Thanks, I asked the question there $\endgroup$ Commented May 17, 2020 at 13:17


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