CCL: Amber calculations with Gaussian 2

[Evgeniy Gromov <Evgeniy.Gromov _ tc.pci.uni-heidelberg.de>]

 Sent to CCL by: Evgeniy Gromov [Evgeniy.Gromov(~)tc.pci.uni-heidelberg.de]
 Thank you Prashanth and Peter for your reply to
 my question. I never heard about RED and it is
 good you told me about that nice soft which I might
 use in the future.
 But unfortunately RED seems to be not suitable in
 my present case. The point is that my system is quit
 big (about 2000 atoms) and I cannot perform
 any kind of ab initio calculation to find
 with RED parameters required for Amber.
 My system is a protein and I thought that it was
 possible to appropriate each atom in my system
 corresponding "Amber parameters" basing on the
 known information (data base) for amino acids.
 I tried to do this with antechamber but what
 I got did not look like the format required
 by Gaussian for performing Amber type calculations.
 Maybe one needs to use some proper (correct) options
 as Peter pointed in his message.
 If you (or somebody else) know these options I will
 very appreciate this information.
 My final aim is to perform geometry optimization using
 ONION (AMBER/HF) scheme. In principle one could use UFF
 instead of Amber. In this case it is not necessary to
 specify partial charges, hybridization etc. as in the case
 of Amber. But I heard that in the case of proteins Amber was
 better than UFF. Is the last true ?!
 Best,
 Evgeniy
 Peter Gannett pgannett#,#hsc.wvu.edu wrote:
>  Sent to CCL by: "Peter Gannett" [pgannett .. hsc.wvu.edu]
>  XRED/RED will help but antechamber (with the correct options) will do,
>  too.  With XRED/RED, I believe you also have to have either gaussian or
>  GAMESS.
>  Pete
> > > >  owner-chemistry]^[ccl.net 10/12 9:27 PM >>>
>  Sent to CCL by: Prashanth Athri [athriprashanth{:}yahoo.com]
>  I believe RED or XRED (w GUI) is free and does whats
>  needed.
> http://www.u-picardie.fr/labo/lbpd/RED/
>  
>  --- "Evgeniy Gromov
>  Evgeniy.Gromov##tc.pci.uni-heidelberg.de"
>  <owner-chemistry__ccl.net> wrote:
> >  Sent to CCL by: Evgeniy Gromov
> >  [Evgeniy.Gromov]|[tc.pci.uni-heidelberg.de]
> >  Dear All,
> >  I have a question concerning Amber type (molecular
> >  mechanics)
> >  calculations using Gaussian03. Does anybody know
> >  some (free) soft
> >  (except for GaussView) which allows one to specify
> >  automatically
> >  all necessary for Amber input information (i.e. the
> >  type of
> >  hybridization, partial charge etc. for all atoms) in
> >  the format
> >  required by Gaussian. Thanks.
> >  Best,
> >  Evgeniy
 --
 _______________________________________
 Dr. Evgeniy Gromov
 Theoretische Chemie
 Physikalisch-Chemisches Institut
 Im Neuenheimer Feld 229
 D-69120 Heidelberg
 Germany
 Telefon: +49/(0)6221/545263
 Fax: +49/(0)6221/545221
 E-mail: evgeniy/./tc.pci.uni-heidelberg.de
 _______________________________________