From sali@rockvax.rockefeller.edu Wed Sep 14 04:07:43 2022
From: sali@rockvax.rockefeller.edu
To: modeller_usage@salilab.org
Subject: Re: Copper parametrization
Date: Fri, 05 Feb 1999 13:29:08 -0500
Message-ID: <199902051829.NAA08121@piano.rockefeller.edu>
In-Reply-To: <36BB26BA.EA7572CB@lbs.u-3mrs.fr>
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Hi,
I would definitely start with Zn (ie, pretend that Cu is Zn).
Best, Andrej
>=20
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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,
>=20
>=20
> --
> Michel GIORGI
> Lab. de Cristallochimie
> Faculte de St. Jerome
> Marseille, cedex 20, FRANCE
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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,
>
> --
> &nb=
sp; Michel GIORGI =
> Lab. de =
Cristallochimie
> Fa=
culte de St. Jerome
> Marseille, cedex 20,=
FRANCE
>
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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 sali(a)rockvax.rockefeller.edu; http://salilab.org
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