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

[X.Periole]

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