ff14SB is designed and tested for proteins only. GAFF would be a better
choice, though you might want to look in the carbon nanotube literature to
see if anyone has optimized force fields for them.
On Wed, Jul 13, 2016 at 9:18 PM, Neha Gandhi <n.gandhiau.gmail.com> wrote:
> Dear List,
>
> I am interested in carbon nanotube functionalised with COOH or CH3 groups
> on the surface. Can I use amber force fields such as ff14SB or gaff and are
> there any modifications required? How to construct the topology files?
>
> Thank you
>
> --
> Regards,
> Dr. Neha S. Gandhi,
> Vice Chancellor's Research Fellow,
> Queensland University of Technology,
> 2 George Street, Brisbane, QLD 4000
> Australia
> LinkedIn
> Research Gate
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Received on Wed Jul 13 2016 - 18:30:03 PDT
