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  • Stéfane
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10 years 3 months ago #3455 by Stéfane
Insert a new molecule in insane.py script was created by Stéfane
Hello there !!

I would like to use the insane python script to build a preformed bilayer with a Martini surfactant model not present in the script. It seems easy to add the topology of the model in the script. However, I am confused about the meanings of lipidsx[moltype], lipidsy[moltype] and lipidsy[moltype] keywords.

Could you help me?

Stéfane

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10 years 3 months ago #3457 by tsjerk
Replied by tsjerk on topic Insert a new molecule in insane.py script
The idea is that you can describe a class of molecules (moltype = "surfactant") with a single, simple template consisting of a set of beads and fill in the template for specific molecules. Each particle position has idealized coordinates, which are stored for the template in the lipidsx, lipidsy, and lipidsz dictionaries. For a given molecule, the bead with the smallest z-value is placed near the membrane center and each other unit adds a distance of about a bond length.

I think this should suffice to get you going...

Best,

Tsjerk

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10 years 3 months ago #3458 by Stéfane
Replied by Stéfane on topic Insert a new molecule in insane.py script
Thanks Tsjerk for the explanation. It is now clear.

A bientôt

Stéfane

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