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unanswered MARTINI Polyelectrolyte Polymer collapsing into helical structures

  • mboy@seas.upenn.edu
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3 years 5 months ago - 3 years 4 months ago #8757 by mboy@seas.upenn.edu
MARTINI Polyelectrolyte Polymer collapsing into helical structures was created by mboy@seas.upenn.edu
Hi all,

I'm attempting to CG a strong cationic poly-electrolyte using polarized water and polarized sodium and chlorine ions with MARTINI 2.2 forcefield. I took the used inverted Boltzmann free energies from an all atomistic bonded distributions to get bonded potentials following the methods detailed in the PEO tutorial, and used beads to represent chemical groups similar to those from other MARTINI polymer publications

However, I'm currently experiencing an issue where the backbone collapses into a helical formation. This effect becomes more profound as I increase salt concentration. I don't see this behavior in the atomistic simulations, and I'm wondering if anyone has dealt with similar challenges before.

Any recommendations on how to modify bonded parameters to help reduce the chances of a chain collapsing into a helix?

Any help is much appreciated!

Thanks!
Mike
Last edit: 3 years 4 months ago by mboy@seas.upenn.edu. Reason: deleting link to my google drive

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  1. Force Fields
  3. Other Molecules
  5. MARTINI Polyelectrolyte Polymer collapsing into helical structures
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