I am running some CGMD simulations of a membrane protein embedded in a
model of E. coli membrane (12x12 nm bilayer with different lipids), and
I want to do the analysis of the membrane thickness and area per lipid
(APL). For these tasks I am comparing the performance of FATSLiM,
APL@Voro, GridMAT-MD and the GROMACS tool densmap. For this I have
1 - I am running densmap as *gmx densmap -f traj.xtc -s topol.tpr -n
PO4_index.ndx -od densmap.dat* selecting the lipid of interest (as the
PO4 bead), previously grouped in the index file. Then I plotted the
*densmap.dat* file in Origin, obtaining a color coded heatmap of each
lipid for the upper and lower membrane leaflet. What are the unit for
this density maps? The *-unit* options are in nm-3, nm-2 or count. If I
select *-unit nm-2*, does that means number of lipids per nm-2?
2 - How different is the previous approach from the APL calculated in
FATSLiM, APL@Voro, GridMAT-MD?
3 - Which is the best method for the membrane thickness calculation.
Yasser Almeida Hernández
Institute of Biochemistry and Molecular Biology
Department of Chemistry
University of Hamburg
+49 40 42838 2845
office: Grindelallee 117, room 250c
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