[gmx-users] Info on the "Ellipticity at 222 nm" provided by g_helix

[Afonso Duarte]

Dear All,

I am a newbie using GROMACS and I am just going throu my first sims. I have one question regarding the output of g_helix. Using this command get a value for the "Ellipticity at 222 nm according to Hirst and Brooks" however this value is in nm (per time frame) and for 100% a-helices it shows positive values (instead of the typical negative values.
I have read the paper from Hirst and Brooks, however I don understant how can one correlate the values from GROMACS with experimental ellipticity (values in mdeg and more negative when the helical content increases)

PS: I found a similar question in this newsletter, however there was no reply...

Thanks

Afonso

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