Re: [AMBER] carbon nanotube

From: FyD <>
Date: Fri, 15 Jul 2016 19:17:39 +0200

Dear Neha,

> 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?

The problem with CNT is, where one starts to set the charges = 0 and
where where one stops and this approach is quite limited (I think) for
functionalized CNT; thus I would use RED Server Dev/PyRED: it has a
robust algo. to determine chemical equivalencing (which is a headache
in CNT anf functionalized CNT) and as always use the building blocks
appraoch to limit the size of your molecular system and control the
conformations of these elementary building blocks...

regards, Francois

           F.-Y. Dupradeau

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Received on Fri Jul 15 2016 - 10:30:02 PDT
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