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normal Extending Martini Forcefield to Other Ions

  • AditiKhot
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3 years 2 months ago #8854 by AditiKhot
Extending Martini Forcefield to Other Ions was created by AditiKhot
Hi!

From what I understand the Martini 2 FF is available for Cl and Na ions (along with their hydration shell). And charged groups on molecules can be presented using the one of the four types of charged beads. I wanted to use Martini for monovalent ions of different sizes, such as F, Cl, Br, phosphate ion, etc, and I think I will have to extend the current framework for that.

I want something which capture different sizes, solvation radii and interaction of these ions with water. But Martini 2 can face issue if I vary the VdW radius. Can you please comment on how I should approach this?

Also, for charged particles are there in any other considerations one must account for?

Thanks in advance!

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3 years 2 months ago #8856 by siewert
Replied by siewert on topic Extending Martini Forcefield to Other Ions
Your problem has been solved already, with the forthcoming release of Martini 3 which features optimized parameters for many different ion types.

The official release is scheduled for March, so please keep an eye on our website ....

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  1. Force Fields
  3. Other Molecules
  5. Extending Martini Forcefield to Other Ions
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