AMBER Archive (2002)

Subject: Re Europium force field parms

From: Fabrice Yerly (fabrice.yerly_at_epfl.ch)
Date: Mon Mar 11 2002 - 01:32:59 CST

New parameters for the Gadolinium(III) has been recently published in

Chem. Eur. J., 2002, 8, 1031-1039

With:

\sigma_{ii} = 3.207 \AA
\epsilon_{ii} = 0.20 kcal/mol
Charge = +3.0

Eu(III) and Gd(III) have similar size and charge, so these parameters should
fit.

Good luck

Fabrice 

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Fabrice Yerly
Fabrice.Yerly_at_epfl.ch
ICMB-BCH ; U-3207 ;  EPFL 1015 Lausanne (CH)
Phone +41 21 693 98 81
http://icmbpc029.epfl.ch/~fyerly/index.html
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