[gmx-users] DPPC-DOTAP Mixed Lipid Bilayer

[Nidhin Thomas]

Hi Dr. Wassenaar,

I have edited insane.py using the following command.

"DOTAP": (moltype, " -   -   -   -   -  NC3 GL1 GL2 C1A C2A D3A C4A C5A  -  C1B C2B D3B C4B C5B  - “),

I replaced NC3 of DOPC with ‘-‘ and PO4 of DOPC with NC3 as you suggested. Then I used insane.py to create the mixed bilayer of DPPC-DOTAP.

I also created the .itp file for DOTAP using lipid-martini-itp.py code.

I used the command given below to create the .itp file. 

python lipid-martini-itp.py -o martini_v2.0_DOTAP_01.itp -alname DOTAP -alhead 'C' -allink 'G G' -altail 'CDCC CDCC’

Is this the correct method to create the bilayer and .itp file? Is there anything more that I should do?

Thanks a lot for helping me to create the bilayer.

Regards,

Nidhin Thomas
University of Houston