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Parametrizing the Coco betaine molecule
- realjun.zhou
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3 years 8 months ago #8677
by realjun.zhou
Parametrizing the Coco betaine molecule was created by realjun.zhou
Hi all,
I want to model the formation of Coco betaine (CAPB) surfactant and the mapping scheme is attached. When I compare the gyration of radius of a CAPB micelle (80 molecules), however, the CG model (2.0) is a bit larger than AA model (1.8). any suggestions to improve the CG parameter? https://drive.google.com/file/d/1fnZGItJsO1JtrzLUVUW5AX3azVa8PFfl/view?usp=sharing
I want to model the formation of Coco betaine (CAPB) surfactant and the mapping scheme is attached. When I compare the gyration of radius of a CAPB micelle (80 molecules), however, the CG model (2.0) is a bit larger than AA model (1.8). any suggestions to improve the CG parameter? https://drive.google.com/file/d/1fnZGItJsO1JtrzLUVUW5AX3azVa8PFfl/view?usp=sharing
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- vainikka
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3 years 8 months ago #8686
by vainikka
Replied by vainikka on topic Parametrizing the Coco betaine molecule
Have you taken a look at the Martini 3 tutorials on how to parameterize new molecules?
( cgmartini.nl/index.php/martini-3-tutoria...a-new-small-molecule ).
Following the steps in the tutorial will help you define where the differences are between your CG and AA models. Keep in mind that you will not likely get 1:1 matches between all properties.
( cgmartini.nl/index.php/martini-3-tutoria...a-new-small-molecule ).
Following the steps in the tutorial will help you define where the differences are between your CG and AA models. Keep in mind that you will not likely get 1:1 matches between all properties.
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