key errors for lipidnames in local version

[s-schaef]

Hello,

I have been trying to use prolintpy locally in jupyter to look at an atomistic system with a rather complex membrane. If I just follow the tutorial on the contact analysis (except for changing the resolution to 'atomistic') it prints out all the correct lipidnames with lipids.lipid_names()

array(['CHL1', 'PDOPE', 'PAPS', 'PLPC', 'PLA20', 'POPI2', 'POPE', 'SAPS', 'SAPE', 'DPPC', 'POPC', 'PSM'], dtype=object)

However, when I try to use those same lipids it returns key errors (see screenshot). This is true for most lipids I tested, except for POPC. When I submit this to the webserver it seems to work without issues. Could this be a version error? I installed prolintpy via pip install today (3rd Sep. 2021).

Many thanks! Stefan

[bisejdiu]

Hi Stefan,

Try setting the grouped option to False, since it only works with Martini systems where the lipidome is known. If that does not fix the issue we can examine it further.

Cheers

[s-schaef]

Awesome, that solved it! Thank you so much!