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
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-- >
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Michel Giorgi -
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