Hi Ben
Thanks for the information!
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.
Tom
On 4/29/10, Ben Roberts <roberts.qtp.ufl.edu> 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 - 14:30:04 PDT
