AMBER Archive (2008)

Subject: Re: AMBER: Iron-Sulfur Cluster

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Sat May 31 2008 - 07:35:31 CDT

Quoting Joachim Reichelt <Joachim.Reichelt_at_helmholtz-hzi.de>:

> does anyone know how to get Fe4S4 Clusters into amber?
> antechamber does not like it:
>
[...]
> as mopac does not know anything about Fe

You might use R.E.D. http://q4md-forcefieldtools.org/RED/
R.E.D. is fully compatible with metals.

regards, Francois

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