On Wed, Sep 25, 2002, Apostoluk, Wlodzimierz K wrote:
>
> I am little bit confused about magnesium parameters in AMBER99 force field.
> In the parm99 file there is a reference to paper by Aqvist (JPC 1990, 94,
> 8021)
> and a note that parameters were adapted. After recalculation amber99 values
> from TIP3P to SPC water model used by Aqvist it seems that parm99 parameters
> do not match Aqvist's. I was wondering if somebody know what was adaptation
> procedure and if it maybe was published somewhere?
The procedure is outlined at the Amber FAQ:
http://amber.ch.ic.ac.uk/Questions/vdw.html
This might help. Otherwise, we would need more details about how to
"reconverted" back to SPC.
..hope this helps...dac
--
==================================================================
David A. Case | e-mail: case_at_scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Mon Sep 30 2002 - 09:35:06 PDT
