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To what extent can current coarse-grained models, within the context of multiscale modelling, retain essential quantum mechanical characteristics such as electron correlation, polarization, and quantum de-localization? Especially in scenarios where quantum effects significantly influence the system’s behavior?

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    $\begingroup$ Aren't coarse-grained models used for really big systems were all-atoms Molecular Dynamics cannot be applied? $\endgroup$
    – Camps
    Oct 13, 2023 at 13:11
  • $\begingroup$ @Camps You are correct. Perhaps I could have framed my question more clearly. I wanted to know in the context of multiscale modelling, where they obtain effective coarse-grained force fields from atomistic/QM simulations. $\endgroup$ Oct 13, 2023 at 16:06
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    $\begingroup$ I will say No. CG models are not supposed to retain these QM properties. Even AA force-fields fail to do so. Also depends on how these CG FF are parameterized. Like Martini, the popular CG FF is parameterized against thermodynamic data, so I will be surprised if it can retain these QM characteristics. These CG models are supposed to explain only the physical processes happening at the longer length and time scale where QM properties are generally irrelevant. $\endgroup$ Oct 14, 2023 at 6:54

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Generally, in multi-scale modelling, QM characteristics are irrelevant. Most of the processes that we study for these multi-scale modelling are thermodynamics driven. So, I will be very surprised if these CG models retain these QM properties. Also, it depends on how much Coarse graining of the system you are doing. Even AA force-fields fail to do so. Furthermore, look how these CG FF are parameterized. Like Martini, the popular CG FF is parameterized against thermodynamic data, so I don't think it can retain these QM characteristics. These CG models are supposed to explain only the physical processes happening at the longer length and time scale where QM properties are generally irrelevant.

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