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MAPPING AA lipids
- cpoojari
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9 years 6 months ago #4110
by cpoojari
MAPPING AA lipids was created by cpoojari
Hi,
I want to convert atomistic lipid to coarse grain using reverse transformation. Is there any script available which can generate mapping section of the AA lipid.
BR,
Chetan
I want to convert atomistic lipid to coarse grain using reverse transformation. Is there any script available which can generate mapping section of the AA lipid.
BR,
Chetan
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- helgi
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9 years 6 months ago #4111
by helgi
Replied by helgi on topic MAPPING AA lipids
Hello, hello,
There are a number of ways to do this (and a number of tools).
This is explained in the advanced lipid tutorial
md.chem.rug.nl/cgmartini/index.php/bilayers#Adv-refine
granted this is a rather old way of doing this you could also use the method explained in the Parameterizing a new molecule tutorial
md.chem.rug.nl/cgmartini/index.php/parametrzining-new-molecule
Last you can also use the Backwards tool
md.chem.rug.nl/cgmartini/index.php/others#Backward
It was written to go from CG to AA but can also map in the other direction given the correct mapping files (for each case you would have to construct the AA to CG mapping, either index file or mapping file).
Hope this helps,
Cheers,
- Helgi
There are a number of ways to do this (and a number of tools).
This is explained in the advanced lipid tutorial
md.chem.rug.nl/cgmartini/index.php/bilayers#Adv-refine
granted this is a rather old way of doing this you could also use the method explained in the Parameterizing a new molecule tutorial
md.chem.rug.nl/cgmartini/index.php/parametrzining-new-molecule
Last you can also use the Backwards tool
md.chem.rug.nl/cgmartini/index.php/others#Backward
It was written to go from CG to AA but can also map in the other direction given the correct mapping files (for each case you would have to construct the AA to CG mapping, either index file or mapping file).
Hope this helps,
Cheers,
- Helgi
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