Some groups have used ff03 without any further optimisation!
http://pubs.acs.org/doi/full/10.1021/jp312423y
On 14 July 2016 at 11:20, Carlos Simmerling <carlos.simmerling.gmail.com>
wrote:
> 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
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
> _______________________________________________
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--
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 - 19:00:02 PDT
