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normal CG mapping of surfactant

  • chitamaz
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12 years 8 months ago #773 by chitamaz
CG mapping of surfactant was created by chitamaz
Hello,

I want to prepare a CG model of LMPG for my CG-MD simulation.

Please let me know whether my CG mapping of LMPG (presented below) is acceptable or not...

(CH3CH2CH2-)= C2; (-CH2CH2CH2-)= C2; (-CH2CH2CH2-)= C2; (-CH2CH2CH2CH2-)= C1; -C(=O)-O-CH2- = Na;
-CH2(OH)CH2- = P1; -PO4- = Qa ; -CH2CH2(OH)CH2(OH)= P4

I need your valuable suggestions ......
Thanks in advance..

Regards
Parichita

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12 years 8 months ago #776 by djurre
Replied by djurre on topic CG mapping of surfactant
Dear Parichita,
Your mapping looks like a proper mapping in general. To be sure about the quality you would have to check properties in a simulation like area per lipid and phase transition temperature.

However, although there is no complete LMPG topology, both the PG head group and a C13 tail have been modeled before (eg in DOPG and DLPC/DLPE, see martini_v2.0_lipids.itp). So your best (and fasted) solution might be to combine those. It is still good to test the properties of the topologies, but then the separate components at least have been tested.

Groetnis,
Djurre

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12 years 8 months ago #785 by chitamaz
Replied by chitamaz on topic CG mapping of surfactant
Dear Djurre,

Thank you very much for your valuable suggestions.....

Regards,
Parichita...

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  1. Force Fields
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  5. CG mapping of surfactant
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