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Course-grained model of oxygen and carbon dioxide
- priyakedia
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2 years 1 month ago #9321
by priyakedia
Course-grained model of oxygen and carbon dioxide was created by priyakedia
Hello!
I need to find permeability of oxygen gas in a film for which I need to make itp file for oxygen. Considering a single bead model is taken for both gases (as mentioned in prior art that for both gases, a single bead model works), what should be the mass of the bead? Should it be the mass of one oxygen molecule (16) or two oxygen molecules consisting of four atoms (32)?
I need to find permeability of oxygen gas in a film for which I need to make itp file for oxygen. Considering a single bead model is taken for both gases (as mentioned in prior art that for both gases, a single bead model works), what should be the mass of the bead? Should it be the mass of one oxygen molecule (16) or two oxygen molecules consisting of four atoms (32)?
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- xavier
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2 years 1 month ago #9329
by xavier
Replied by xavier on topic Course-grained model of oxygen and carbon dioxide
Hi,
The mass of a bead in the CG model represents actual mass of the atoms+H.
So I imagine you should choose the corresponding mass of the gaz particules.
However you should think of it as representing the density of the lipids/vapor mixing the mass and the volume of the beads :)).
Good luck.
The mass of a bead in the CG model represents actual mass of the atoms+H.
So I imagine you should choose the corresponding mass of the gaz particules.
However you should think of it as representing the density of the lipids/vapor mixing the mass and the volume of the beads :)).
Good luck.
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