Hi,
Thanks for suggesting the tutorials.
I have another question on using Antechamber to find analogous parameters
for zeolites.
As far as I know, antechamber scans through all the available parameters
within Amber FF including GAFF to find the best atomtypes, bonds, angles,
torsions etc for a new chemical.
My question is, can I call Antechamber to also scan INTERFACE FF, which
contains parameters for several inorganic compounds, and make the frcmod
file for me.
Thanks,
Sundar
On Thu, Jan 10, 2019 at 9:45 AM Pengfei Li <ambermailpengfei.gmail.com>
wrote:
> 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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>
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>
--
Thanks,
Sundar Thangapandian
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Received on Mon Jan 14 2019 - 07:00:03 PST
