[gmx-users] Fe(II) at active site

[raja]

Hi XAvier,
Well, you made a point of "Ions are big issue in MD simulations". Could
you please hint me what possible issues, so I can 
search relavent to those keywords.

With thanks !
B.Nataraj


On Sat, 29 Jul 2006 14:45:14 +0200, "X.Periole" <X.Periole at rug.nl> said:
> 
> Raja,
> 
> > Thanks for your opinion. This is my maiden attempt to 
> >simulate a protein
> > so the reason for the mistake. If possible could you 
> >please refer me
> > some paper, which describe the simulation of a system, 
> >contains Fe (II)
> > at its active site. I tried my best, but could not find 
> >a one.
> 
> I am affraid that there are not much of this type of 
> study.
> Ions are a big issue in MD simulations ! I personaly can
> not remember any with Fe-II !!
> 
> May be other users could point you to such studies.
> 
> Sorry,
> XAvier
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  raja
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