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Re: Copper parametrization



Hi,

I would definitely start with Zn (ie, pretend that Cu is Zn).

Best, Andrej

> 
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> 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
> 
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> <HTML>
> Hi!
> <BR>After some difficult startings with the MODELLER&nbsp;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>&nbsp;
> <PRE>--&nbsp;
> &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Michel GIORGI&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
> &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Lab. de Cristallochimie&nbsp;&nbsp;&nbsp;&nbsp;
> &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Faculte de St. Jerome&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
> &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Marseille, cedex 20, FRANCE</PRE>
> &nbsp;</HTML>
> 
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-- 
--
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