[gmx-users] Calculating area per lipid and monolayer thickness

Justin Lemkul jalemkul at vt.edu
Wed Mar 8 13:44:24 CET 2017

On 3/8/17 7:28 AM, Merril Mathew wrote:
> I have a system that I simulated using GROMACS v5.0.4. The system is two
> monolayers of lipid on each side of a box of water. I would like to know if
> there is a way to calculate area per lipid and monolayer thickness. I read
> that one can use gmx energy to find box size in X and Y and you divide the
> average time evolution box size( X*Y) by number of lipids.
> I used commmand:
> gmx energy -f md.edr -s md.tpr -o box_vector.xvg
> What option should I select when prompted to get X and Y box dimensions.?
> How is the box vector calculated? I have noticed that the lipids pack
> closely after simulation, that means the the area per lipid will be smaller
> than the initial configuration file. So does the box X and Y get smaller as
> well?

What you want are Box-X and Box-Y from the .edr file.  Then you can see the time 
series of how the box size changes.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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