AMBER Archive (2002)

Subject: Re: your mail

From: David A. Case (case_at_scripps.edu)
Date: Mon Sep 30 2002 - 11:35:06 CDT

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:

     www.amber.ucsf.edu/amber/Questions/vdw.html

This might help. Otherwise, we would need more details about how to
"reconverted" back to SPC.

..hope this helps...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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