How can I achieve my idea with ReaxFF forcefiled in lammps

If you are using reaxff, you will get interactions between all atoms as defined by the fundamental bond length/ bond order relationship used. In addition, nonbonded interactions (van der Waals, Coulomb) are calculated between every atom pair, irrespective of connectivity. Excessive close-range nonbonded interactions are avoided by shielding.

So, all the interactions in your carbon cluster are intrinsic to your calculation using reaxff.

Here’s a good primer:

The good reaxff stuff starts on page 16 and following.


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