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Trivalent ions
- human369
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1 year 2 days ago #9615
by human369
Trivalent ions was created by human369
I want to build the trivalent ions with Martini 3 force field.
Is it possible?
Q is for monovalent ions, D is for divalent ions.
So, for trivalent ions, could I set the +3 charge and Q type on a bead?
Is it possible?
Q is for monovalent ions, D is for divalent ions.
So, for trivalent ions, could I set the +3 charge and Q type on a bead?
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- riccardo
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11 months 3 weeks ago #9623
by riccardo
Replied by riccardo on topic Trivalent ions
Just adding a +3 charge onto one of the Q beads won't work. You'd likely need to develop a new bead type for trivalent ions. Although parametrizing a trivalent ion for Martini is likely a not-so-easy task, I would start by reading the sections regarding ions and ion parametrization in the SI of the Martini 3 paper (e.g., page 26, "B3) Ion block)"):
static-content.springer.com/esm/art%3A10..._1098_MOESM1_ESM.pdf
to understand the challenges and which calibration strategies you may need.
to understand the challenges and which calibration strategies you may need.
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