How to calculate LJ potential parameters for C-N bond, C-C bond, C-H and N-H bonds ?

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Zabiholah Zabihi

Generally,this parameter depends on your system. For example, LJ potential parameters for C-N in polymer system are different with their in functionalized graphene. But the simple mode, if you have LJ potential parameters for C-C, and N-N, you can use Lorenz–Berthelot mixing rule to calculate LJ potential parameters for C-N.

S. Xavier

Thank you very much. Had obtained them using Lorenz-Berthelot mixing rule.

Is there any formula to calculate value of "K" in the formula E = K(R-r0)^2. When we define bond_style harmonic, lammps uses this formula. r0 represents the bond length of C-N. How to compute "K" for the same?