AMBER Archive (2008)

Subject: Re: AMBER: Force field for Gd3+ (metal ion)?

From: Lili Peng (lpeng_at_ucsd.edu)
Date: Thu Nov 20 2008 - 18:00:29 CST

Hi again,

I still haven't solved my problem of finding a force field suitable for
Gadolinium, a metal ion. How do I incorporate metal ions in my molecular
system? Please kindly acknowledge if you have received this email and
forward it to the list.

Thanks,
Lili
2008/11/6 Lili Peng <lpeng_at_ucsd.edu>

> Hi AMBER,
>
> I'd like to know if there are any force fields applicable for Gadolinium
> (Gd)? I've read that the force field by Jirka Kozelka is applied for
> transition state metals, but Gd is not a transition state metal. Does
> anyone have an idea of how I should go about parameterization Gd and
> constructing it in xLeap?
>
> Properties of Gd can be found here:**
> http://www.webelements.com/gadolinium/
>
> Any advice on this would be greatly appreciated.
>
> Lili
>
>

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo_at_scripps.edu