TURBOMOLE Users Forum

TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: Gopakumar on April 11, 2007, 02:51:32 PM

Title: Simulated Annealing
Post by: Gopakumar on April 11, 2007, 02:51:32 PM

Hello,

   I would like to perform a simulated annealing for my system... Can turbomole perform it?

if yes, is there any tutorial, or 'example input files for some simple molecule'... so that I can test and learn how to perform it...

any help is much appreciated...

-gopan

Title: Re: Simulated Annealing
Post by: uwe on April 12, 2007, 10:47:51 AM

Hi,

this is described in the Turbomole tutorial:

http://www.cosmologic.de/QuantumChemistry/tb-documentation.html

Chapter 7.5, page 41/42.

The tutorial that has been shipped with Turbomole 5.9 contains a wrong annealing factor, please download the latest version from the web site given above.

Regards,

Uwe

Title: Re: Simulated Annealing
Post by: Gopakumar on April 12, 2007, 01:11:31 PM

thank you very much... it is very useful....