[lammps-users] What potential should I use for interaction between a protein with a carbon nanotube?

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1

Hi Dear All,

I am trying to simulate interaction between a carbon nanotube and a protein in a solvent (water).
What potential should I use for this simulation (suitable potential)?

Thanks a lot
Yousefi

2

Hi Dear All,

I am trying to simulate interaction between a carbon nanotube and a protein
in a solvent (water).
What potential should I use for this simulation (suitable potential)?

how about the LJ parameters from a benzene ring in PHE?
quite a few groups use those and we do so, too, e.g. for the work
listed at: http://www.temple.edu/cst/icms/materials.html#bionano

charge is - of course - zero. this is not a very detailed model
and one has to make certain to not over interpret the results
(as always with classical MD).

cheers,
   axel.