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NMRLipids / MATCH

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POPS+83%popc+1000mMCaCl Lipid17 Model #40

Closed batukav closed 6 years ago

ohsOllila commented 6 years ago

The density profiles in this commit do not look like what I would expect for lipid bilayers.

batukav commented 6 years ago

I realized it now. There seems to be an error in my alignment of the trajectories. As I mentioned here (http://nmrlipids.blogspot.com/2017/03/nmrlipids-iv-headgroup-glycerol.html?showComment=1536135964445#c9093654322905226593) I need to update the trajectories for Amber lipid17 simulations so I'll make another commit when I obtain the correct trajectories.

ohsOllila commented 6 years ago

Ok. How about the order parameters, are their values yet ok? I did already put them into the plot (not the correct concentrations calculated yet, but this I can do since you reported the amount of calcium in Zenodo): https://github.com/NMRLipids/NMRlipidsIVotherHGs/blob/master/Figs/CHANGESwithCaClPS-eps-converted-to.pdf

As I replied in the blog, I do not think that the new simulations are necessary. We just need to calculate the correct concentrations once you report also the amount of monovalent ions in the current simulations.