CCL: Simulated Annealing -Turbomole
- From: Gopakumar <gopakumar*_*chem.kuleuven.be>
- Subject: CCL: Simulated Annealing -Turbomole
- Date: Thu, 12 Apr 2007 16:04:37 +0200 (CEST)
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]
> the value of the annealing factor in the Turbomole tutorial has been
> meanwhile. If you download the latest version of the tutorial from the web
> the annealing factor should be reasonable in there.
> > 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
> > "keywords for module frog"). After setting up the
calculation with define,
> > type "mdprep" to get to the interactive setup for the
> > This will give you a file named mdmaster, which you also can edit by
> > afterwards.
> > The annealing rate should be close to one, the value used in the
> > somewhat strange.
> > Good luck and all the best,
> > Stefan Taubert
> > Quoting "Gopakumar gopakumar__chem.kuleuven.be"
> >> Sent to CCL by: Gopakumar [gopakumar=-=chem.kuleuven.be]
> >> Hello,
> >> Has any body got any experience in performing simulated
> >> with
> >> Turbomole. Is there any tutorial or sample input files for some
> >> 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
> >> Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm>
> >> Search Messages: http://www.ccl.net/htdig (login: ccl, Password:
> >> search)>
Division of Quantum Chemistry and Physical Chemistry,
Department of Chemistry, University of Leuven,
Celestijnenlaan 200F, B-3001 Heverlee (Leuven), Belgium.