[gmx-users] Re: protein-SWCNT md simulation

[Dr. Vitaly Chaban]

> Can I use OPLS-AA force field for both of protein and SWCNT in
> simulation of the protein-SWCNT complex in water? On the other hand,
> is OPLS-AA a suitable force field for SWCNT simulation?

It is not suitable a priori. If someone shows that it can reproduce
bonded and non-bonded energetics of the solvated PROTEIN-CNT complexes
adequately, it can be called suitable. I am not aware of any of such
works.


> Other than OPLS-AA, which force fields are suitable for simulation of
> the protein-SWCNT complex in water?

Any force field containing the elements in the suitable state of hybridization.


Dr. Vitaly V. Chaban
MEMPHYS - Center for Biomembrane Physics
Department of Physics, Chemistry and Pharmacy
University of Southern Denmark
Campusvej 55, 5230 Odense M, Denmark