[gmx-users] Coarse graining carbon nanotubes and MARTINI

[Raman Preet Singh]

Dear All,


I want to run a CG simulation of carbon nanotubes (CNTs) and different proteins. I have a few questions for which I request help:

  1.
Several groups have used CG models of CNTs, mapping 2, 2.5 or 3 carbons per CG bead. I am a novice in CG models. Any help on creating CG models or reference to a tutorial/website/paper/script will be appreciated.
  2.
VMD offers a residue-based CG which can convert the atomistic to CG structure of proteins. Will it be OK to use this CG model of protein with CG model of CNTs and perform simulation using MARTINI force field.


Thank you in advance.


Regards,

Raman



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