normal Mapping DPC with backward.py

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6 months 4 hours ago #7543 by almeida
almeida created the topic: Mapping DPC with backward.py
Hi all,
I am doing some simulations of a membrane protein in detergent dodecylhosphatidylcholine (DPC). First, I was looking for a CG model of DPC but I couldn't find any, so I used insane.py to generate a CG model for DPC. For this I modified the script as following in the Phospholipids definition section:
##  NEW - Dodecylhosphatidylcholine (DPC) detergent corresponding to atomistic C12:0 tail
    "DPC": (moltype, " -   -   -  NC3  -  PO4  -  C1A C2A C3A   -   -   -   -   -   -   -   -   -   - "),
(It's this correct?)

With the generated .gro file I builded the protein/micelle system with Packmol. I used the .itp file for DPC for the simulations. The production runs worked very well. Now, I want to map the protein/micelle system back to atomistic resolution (gromos), but backward.py script doesn't map DPC. Could you help me in this task? I though to modify the map file of DLPC, leaving the C12:0 chain and removing the glycerol and the second alkyl chain.

Thanks a lot in advance.

Best wishes

Yasser

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4 months 4 days ago #7628 by bart
bart replied the topic: Mapping DPC with backward.py
That seems like it should work. Hopefully it all worked out fine?

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4 months 4 days ago #7629 by almeida
almeida replied the topic: Mapping DPC with backward.py
I did it and worked! ;)

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