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Tsjerk / Insane

INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems
GNU General Public License v2.0
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POP2 bead name inconsistencies #75

Open biomolsim opened 2 years ago

biomolsim commented 2 years ago

Dear developers,

There is a difference in the POP2 naming (or maybe mapping too) scheme between the INSANE and the Martini database:

Whereas it is C2A D3A in the INSANE.

https://github.com/Tsjerk/Insane/blob/cb6b5578c1846152dd7a588b75eaa76c736506d5/insane/lipids.dat#L120 https://github.com/Tsjerk/Insane/blob/d82d70b8f6d8f9885024127a03a4c48ef50cb387/insane/_lipid_data.py#L131

The bead names are D2A C3A in the Martini database:

http://cgmartini.nl/images/parameters/lipids/Phosphatidylinositols/POP2/martini_v2.0_POP2_01.itp

Thank you for reading.