Re: [AMBER] forcefield parameters for TiO2/peptides?

From: FyD <>
Date: Fri, 30 Apr 2010 00:56:39 +0200

Dear Tom,

> I am looking for the parameters for interactions of TiO2 rutile
> surface and peptides.
> I only need Lennard-Jones (6-12) parameters and partial charges for
> the current purposes.

You could try to use R.E.D. to derive charges.

After looking at, this should be ok (You
might need to adapt some theory level/basis set in the source code).

regards, Francois

> On 4/29/10, Ben Roberts <> wrote:
>> Hi Tom,
>> On 28/4/2010, at 4:31 p.m., Tom Williams wrote:
>>> Amber Developers or Any experienced Users:
>>> Does Amber have the forcefield parameters for TiO2 / peptides ?
>>> Thanks for your information!
>>> Tom
>> For peptides, the ff99SB force field should be used.
>> For titanium dioxide (if that's what you mean by TiO2), as far as I know
>> Amber has no such parameters. If titanium dioxide is water-soluble for your
>> purposes, it will likely exist as separate Ti^4+ and O^2- ions. If you can't
>> find Lennard-Jones (6-12) parameters for those ions that are suitable for
>> Amber, your best bet is to consult the literature to find out how to make
>> your own. The literature sources for the ions currently parameterised in
>> Amber are given in $AMBERHOME/dat/leap/parm/parm99.dat.
>> Hope that helps,
>> Ben

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Received on Thu Apr 29 2010 - 16:00:03 PDT
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