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> MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="===============3318641632994074948==" --===============3318641632994074948== Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: quoted-printable Hi, I would definitely start with Zn (ie, pretend that Cu is Zn). Best, Andrej >=20 >=20 > --------------6A1C8D351E648F05EFB14D04 > Content-Type: text/plain; charset=3Dus-ascii > Content-Transfer-Encoding: 7bit >=20 > 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 >=20 >=20 >=20 > --------------6A1C8D351E648F05EFB14D04 > Content-Type: text/html; charset=3Dus-ascii > Content-Transfer-Encoding: 7bit >=20 > > > 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
>   >=20 > --------------6A1C8D351E648F05EFB14D04-- >=20 --=20 -- 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 --===============3318641632994074948==--