CCL: Simulated Annealing -Turbomole

 Sent to CCL by: Gopakumar [gopakumar . chem.kuleuven.be]
 Thank you very much Stefan Taubert and Uwe Huniar, tutorial is helpful...
 On Thu, 12 Apr 2007, Uwe Huniar uwe.huniar _ cosmologic.de wrote:
 >
 > Sent to CCL by: Uwe Huniar [uwe.huniar]=[cosmologic.de]
 > Hello,
 >
 > the value of the annealing factor in the Turbomole tutorial has been
 corrected
 > meanwhile. If you download the latest version of the tutorial from the web
 site,
 > the annealing factor should be reasonable in there.
 >
 > Regards,
 >
 > Uwe
 >
 > > TM can do it, and a start you get by looking at the tutorial at
 > >
 > > http://www.cosmologic.de/QuantumChemistry/tb-documentation.html
 > >
 > > There you also find the manual, which helps you through the setup and
 > > keywords (look for the topics "molecular dynamics
 calculations" and
 > > "keywords for module frog"). After setting up the
 calculation with define,
 > > type "mdprep" to get to the interactive setup for the
 molecular dynamics.
 > > This will give you a file named mdmaster, which you also can edit by
 hand
 > > afterwards.
 > >
 > > The annealing rate should be close to one, the value used in the
 tutorial is
 > > somewhat strange.
 > >
 > > Good luck and all the best,
 > >
 > > Stefan Taubert
 > >
 > >
 > >
 > > Quoting "Gopakumar gopakumar__chem.kuleuven.be"
 <owner-chemistry:+:ccl.net>:
 > >
 > >> Sent to CCL by: Gopakumar [gopakumar=-=chem.kuleuven.be]
 > >> Hello,
 > >>
 > >>    Has any body got any experience in performing simulated
 annealing
 > >> with
 > >> Turbomole. Is there any tutorial or sample input files for some
 simple
 > >> molecules, so that one can test, learn and perform it by
 > >> himself/herself.
 > >>
 > >> any help is much appreciated
 > >>
 > >> -Gopakumar
 > >>
 > >> __________________________________________________________
 > >> G. Gopakumar,
 > >>
 > >> Division of Quantum Chemistry and Physical Chemistry,
 > >> Department of Chemistry, University of Leuven,
 > >> Celestijnenlaan  200F, B-3001 Heverlee (Leuven), Belgium.
 > >> e-mail: gopakumar[-]chem.kuleuven.be
 > >>
 > >>
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 > >> search)>
 > >
 > >
 > >
 >
 >
 >
 --
 __________________________________________________________
 G. Gopakumar,
 Division of Quantum Chemistry and Physical Chemistry,
 Department of Chemistry, University of Leuven,
 Celestijnenlaan  200F, B-3001 Heverlee (Leuven), Belgium.
 e-mail: gopakumar^_^chem.kuleuven.be
 Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm