AMBER Archive (2003)

Subject: Barium

From: Holger Gohlke (gohlke_at_scripps.edu)
Date: Mon Mar 10 2003 - 10:21:20 CST

Hi,

if you want to model the barium ion as a divalent cation, van der Waals
parameters are available in J. Aqvist, J. Mol. Struct. (Theochem) 1992,
256, 135-152. See http://www.amber.ucsf.edu/amber/Questions/vdw.html for
getting amber format vdW parameters from these.

Best regards

Holger

> Hi,
> I'm a new amber user.
> I'd like to study a barium complex and I'd like to know if suitable parameters > are available for this cation.
> Thank you in advance.
>
> Patrizia Rossi
>
> ************************************************
> Dr. Patrizia Rossi
> Dip. di Energetica
> via S. Marta 3, 50139 Firenze
> tel. 055-4796209, fax. 055-4796342
> ************************************************ 

-- 
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Dr. Holger Gohlke
Dept. of Molecular Biology, TPC15
The Scripps Research Institute
10550 N. Torrey Pines Rd.
La Jolla CA 92037  USA
phone: +1-858-784-9788
fax:   +1-858-784-8896
email: gohlke_at_scripps.edu
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