normal Tristyrylphenol topology and forcefield parameters

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9 years 4 months ago - 9 years 4 months ago #4489 by xcmrxcmr
Hello, everyone. I want to simulate tristyrylphenol polyoxyethylene in aqueous solution using MARTINI. The structure of the molecule is like below:

(EDIT: sorry, had to remove your link; it was showing a googlemap address, don't think that's what you wanted to show)

However, in the Martini website, I haven’t found any information available for the topology or force field parameters for the tristyrylphenol group. Has anyone simulated such chemical groups before, or do you have any idea to get the parameters for such a complex structure?
Any suggestions are appreciated. Thanks in advance.
Last edit: 9 years 4 months ago by Clement. Reason: Broken/irrelevant link

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9 years 4 months ago #4490 by Clement
That is very specific, and probably not in the Martini molecules... YET. But the process to parameterize it is quite easy, we're coarse-graining after all. You'll have to do that by yourself I guess... that's not that hard, just a nice and fun challenge! ;-)

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