On Thu, Apr 18, 2013, Jonathan Saboury wrote:
> I am working with iron sequestering agents and want to simulate one of
> our molecules with iron attached to it.
>
> Is there any way to do this in AMBER or is it not supported?
The MTKPP package is the general place to look for support for metal ions.
But iron is a particularly difficult case: it exists in two main oxidation
states, and entitites like iron-sulfur clusters are completely different from
iron-oxo clusters, which in turn are completely differerent from porphyrins
(etc.)
...dac
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Received on Thu Apr 18 2013 - 06:30:02 PDT
