[gmx-users] Phosphohistidine parameters

[Satyan Sharma]

Hi,
Sorry I should have mentioned that its for ffG43a1.

Regards,
-Satyan

On Thu, 7 Feb 2008, Justin A. Lemkul wrote:

> Check the Users' Contributions site.  I believe there are some utilities for
> converting between AMBER and GROMACS formats.
>
> -Justin
>
> Quoting Eddie Mende <pckboy at gmail.com>:
>
> > Hello
> >
> > I just found a page with amber forcefield parameters for phosphohistidine
> > however these are to be used by the AMBER program
> > Is it easy (or is there any util) that I can use to translate parameters
> > form one
> > format into another?.
> >
> >
> > Eduardo
> > Justin A. Lemkul wrote:
> > > Eduardo,
> > >
> > > To my knowledge, no parameters exist for phosphorylated histidine.  You
> > will
> > > have to derive them in a manner consistent with the original forcefield.
> > If
> > > you are interested in breaking the His-PO3 bond, you will need to do some
> > > fairly rigorous QM/MM, for which an all-atom force field is the only way to
> > go
> > > (Amber or OPLSAA).  Sorry to say, I do not have parameters available for
> > either
> > > of these force fields that include your phosphorylated species.
> > >
> > > -Justin
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>
>
> ========================================
>
> Justin A. Lemkul
> Graduate Research Assistant
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul at vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/
>
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