Dear jit mukherjee,
> I want to simmulate carbon nanotube system using AMBER. It cab be done
> with antechamber. Is this possible to generate the topology file by
> not using the antechamber,i.e., by using the ff99SB force field?
I would check how QM geometry optimization goes for carbon nanotube
and fullerene systems in sqm, Gaussian etc... Read literature about
theory levels used in QM. You can test different QM programs at R.E.D.
Server...
Then, I would check how chemical equivalencing is handled by
Antechamber. From what I heard chemical equivalencing should now
handled by Antechamber. However, I am not sure this new approach works
for this type of molecular systems; I mean for molecular systems of
big size + with multiple cycles. We tested our algo. in Ante_R.E.D.
2.0 and for sure chemical equivalencing is not correctly handled. So
we developed a totally new/fast algo. that seems to handle such
complex cases. It is not yet available yet. I hope we will release
examples in R.E.DD.B. soon to demonstrate this new feature...
regards, Francois
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Received on Thu May 24 2012 - 23:30:02 PDT
