normal How to improve my CG model?

  • phydwx
  • phydwx's Avatar Topic Author
  • Visitor
13 years 4 months ago #434 by phydwx
How to improve my CG model? was created by phydwx
Hi,
I want to research the interaction of C60 and membrane. So I should build a CG-C60 molecule. And I follow coarse graining recipe described in the Marrink's 2007 paper. First step, I map on the C60 with 16 SC4 particle type. Second step, I constrain the particles to get the right size of the C60 molecule. Third step, optimization: I put my C60 in different organic solvent to the free energy transfer between them and then compare the results with experimental data. But I find my result is totally inconsistent with experimental data. So I change the particle type respectively with SC5, SC3, SC2, SC1. Unfortunately, the results are also disappointing and incorrect. So I don't know how to do next? Should I change the interaction of C60 particle type with other particle types in the Martini force field? Or is there anything else I could do to improve my parameters of C60?

Thank you! :)

Please Log in or Create an account to join the conversation.

More
13 years 1 month ago #570 by xavier
Replied by xavier on topic How to improve my CG model?

phydwx wrote: Hi,
I want to research the interaction of C60 and membrane. So I should build a CG-C60 molecule. And I follow coarse graining recipe described in the Marrink's 2007 paper. First step, I map on the C60 with 16 SC4 particle type. Second step, I constrain the particles to get the right size of the C60 molecule. Third step, optimization: I put my C60 in different organic solvent to the free energy transfer between them and then compare the results with experimental data. But I find my result is totally inconsistent with experimental data. So I change the particle type respectively with SC5, SC3, SC2, SC1. Unfortunately, the results are also disappointing and incorrect. So I don't know how to do next? Should I change the interaction of C60 particle type with other particle types in the Martini force field? Or is there anything else I could do to improve my parameters of C60?

Thank you! :)

Dear phydwx, our apologies for the delay in answering. A few posts were hidden for some time by the server.

Regarding the C60 molecules you should have a look a the following paper.
Wong-Ekkabut, J, et al. Nature Nanotechnology 29(11)1740-1752

Please Log in or Create an account to join the conversation.

Time to create page: 0.089 seconds