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I used LJ-potential, Hard-sphere, Soft-sphere, Harmonic, Square-well, etc. potentials in the case of simulation of polymer movement. However, I never used

  1. Charge-Charge Interactions
  2. Charge-Dipole Interactions
  3. Dipole-Dipole Interactions

When should I use them? I.e., to simulate what?

Are they even relevant in polymer simulation?

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  • $\begingroup$ Did the provided answer sufficiently answer the question? If yes, kindly indicate so. $\endgroup$ Commented Mar 24 at 1:47

1 Answer 1

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Let's say you are trying to study the formation of hydration shells around ions or something like Antifreeze Glycoproteins (AFGPs). In such cases, it is important that you include charge-dipole and dipole-dipole interactions. Previous studies have shown that classical additive FFs are not entirely suitable for such studies.

References:

  1. Influence of Polarization on Carbohydrate Hydration: A Comparative Study Using Additive and Polarizable Force Fields
  2. Impact of Polarization on the Ring Puckering Dynamics of Hexose Monosaccharides
  3. Capturing charge and size effects of ions at the graphene–electrolyte interface using polarizable force field simulations
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