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://amber.ch.ic.ac.uk/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
> ************************************************
--
+++++++++++++++++++++++++++++++++++++++++++++
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.scripps.edu
+++++++++++++++++++++++++++++++++++++++++++++
Received on Mon Mar 10 2003 - 16:53:01 PST
