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Non-bonded (LJ) parameters for oxygen and carbon dioxide
- priyakedia
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1 year 11 months ago #9383
by priyakedia
Non-bonded (LJ) parameters for oxygen and carbon dioxide was created by priyakedia
Hello!
From where can I get LJ parameters for course-grained model of oxygen and carbon dioxide molecule? I need to find the diffusivity of these gases in a polymer film by inserting few molecules of these gas in polymer box system.
From where can I get LJ parameters for course-grained model of oxygen and carbon dioxide molecule? I need to find the diffusivity of these gases in a polymer film by inserting few molecules of these gas in polymer box system.
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- riccardo
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1 year 11 months ago #9384
by riccardo
Replied by riccardo on topic Non-bonded (LJ) parameters for oxygen and carbon dioxide
I am not aware of Martini models for O2 or CO2.
You could try to parametrize models yourself, just mind that this is a bit unconventional in Martini. I don't know of references I could point you to where people parametrized gasese like O2 or CO2 with Martini.
You could try to parametrize models yourself, just mind that this is a bit unconventional in Martini. I don't know of references I could point you to where people parametrized gasese like O2 or CO2 with Martini.
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