AMBER Archive (2007)

Subject: Re: AMBER: modifications to force field for Fe4S4 cubane

From: Boutheïna Kerkeni (b.kerkeni_at_ucl.ac.uk)
Date: Wed Nov 28 2007 - 09:36:38 CST

Dr Case

>
> [We are also working on FeS cubane parameters; we chose to make the
> "cut"
> between the CYS SG and the Fe4S4 cluster, but I don't see much to
> argue one
> way or the other. Send me private email if you are interested.
> We've done a
> some force constant optimization, but not are not finished with
> that step.]
>

Would you please send me any parameters of your Fe4S4? Did you also
parameterize Fe3S4?
I need accurate values for these as well. What level /method of
theory did you use?
Thanks in advance
Regards
>

> ...regards...dave case
>
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______________________
Dr. Boutheina. Kerkeni
phone: 02076790486
Research Assistant
Chemistry Department
University College London
20 Gordon Street
London
WC1H 0AJ

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