Re: [AMBER] Zeolite simulations

From: Pengfei Li <ambermailpengfei.gmail.com>
Date: Thu, 10 Jan 2019 10:45:45 -0500

Hi Jubilant,

Here is a tentative tutorial which may be helpful: http://ambermd.org/tutorials/advanced/tutorial27/index.htm <http://ambermd.org/tutorials/advanced/tutorial27/index.htm>.

I don’t know any relevant papers been published. And I have no idea about the performance of GAFF for zeolites, or about the accuracy of simulating the inorganic-organic interfaces in AMBER.

Hope it helps,
Pengfei

> On Jan 4, 2019, at 12:06 AM, Sundar <jubilantsundar.gmail.com> wrote:
>
> I'm trying to perform simulations on zeolites (silicates and aluminates).
> Had anyone ever written any tutorials for them or had performed simulations
> using Amber force fields and published?
>
> How does INTERFACE FF (https://bionanostructures.com/interface-md/) work
> with Amber?
> How good are the GAFF analogous parameters for zeolites?
>
> How accurate can we model inorganic-organic interfaces in Amber?
>
> --
> Thanks,
> Jubilant
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Received on Thu Jan 10 2019 - 08:00:05 PST
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