[gmx-users] lipid molecular director axis definition
jalemkul at vt.edu
Fri Nov 10 13:56:12 CET 2017
On 11/9/17 6:21 PM, Mohsen Ramezanpour wrote:
> Hi Everyone,
> I have a system formed of lipids (DOPE). I would like to know the average
> angle of the "molecular director axis" with z-direction. Using g_angle it
> should be easy. However, my question is regarding the molecular director
> Is there any definition for how to determine a "lipid molecular axis"?
> If yes, is this definition applicable to all lipids, e.g. PC, PE, PS
> lipids, disregards the angle the headgroups makes with the lipid/water
> I looked at the literature but I could not find any definition.
> For instance, such an angle was calculated in the following article.
> However, I could not find how the molecular director axis was defined.
It appears to be the principal axis of the lipid molecule, but probably
the authors of that study can tell you how it was done, either via
GROMACS tools or their own code. I'm not sure how GROMACS tools would
calculate that quantity.
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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