Hi,
I would definitely start with Zn (ie, pretend that Cu is Zn).
Best, Andrej
>
>
> --------------6A1C8D351E648F05EFB14D04
> Content-Type: text/plain; charset=us-ascii
> Content-Transfer-Encoding: 7bit
>
> Hi!
> After some difficult startings with the MODELLER package i feel now
> really
> enthusiastic about the possibilities of the program. Anyway i have a
> question:
> did one of you parametrized the copper atom? i.e do you know the radii
> values we have
> to enter in the radixx.lib files and the nonbonded constants of the
> parm.lib file? (what is the
> meening of these last values?)
> Maybe as a first (good?) approximation i could use the values of the ZN
> atom
> which is parametrized. Anyone has an idea?
> Regards,
>
>
> --
> Michel GIORGI
> Lab. de Cristallochimie
> Faculte de St. Jerome
> Marseille, cedex 20, FRANCE
>
>
>
> --------------6A1C8D351E648F05EFB14D04
> Content-Type: text/html; charset=us-ascii
> Content-Transfer-Encoding: 7bit
>
> <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
> <HTML>
> Hi!
> <BR>After some difficult startings with the MODELLER package i feel
> now really
> <BR>enthusiastic about the possibilities of the program. Anyway i have
> a question:
> <BR>did one of you parametrized the copper atom? i.e do you know the radii
> values we have
> <BR>to enter in the radixx.lib files and the nonbonded constants of the
> parm.lib file? (what is the
> <BR>meening of these last values?)
> <BR>Maybe as a first (good?) approximation i could use the values of the
> ZN atom
> <BR>which is parametrized. Anyone has an idea?
> <BR>Regards,
> <BR>
> <PRE>--
> Michel GIORGI
> Lab. de Cristallochimie
> Faculte de St. Jerome
> Marseille, cedex 20, FRANCE</PRE>
> </HTML>
>
> --------------6A1C8D351E648F05EFB14D04--
>
--
--
Andrej Sali, Assistant Professor
The Rockefeller University, 1230 York Avenue, New York, NY 10021-6399
tel +1 212 327 7550; lab +1 212 327 7206 ; fax +1 212 327 7540
e-mail ; http://salilab.org