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Divya Chalise

Differentiating multiple chains

Does the final LAMMPS output file fundamentally differentiate atoms of the same chain vs. the atoms in a different chain. i.e. say if I am making a polyethylene, will the carbon-hydrogen interaction be different if the carbon and hydrogen are of the same chain and bonded with each other as compared to a hydrogen from a different chain interacting with a carbon from a different chain?

 

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Divya Chalise

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    Benjamin P Haley

    Yes, LAMMPS makes that distinction.  LAMMPS won't compute bond and angle force/energy terms for atoms in different chains.

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