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

From: Ben Roberts <>
Date: Thu, 29 Apr 2010 11:11:40 -0400

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,


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Received on Thu Apr 29 2010 - 08:30:04 PDT
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