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-- >