QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: zdhlover on January 15, 2010, 10:30

Title: one question about the MOLECULAR BUILDER in ATK-SE 2009.12
Post by: zdhlover on January 15, 2010, 10:30

 ;D ;D ;D
Hi,

In ATK-SE 2009.12 I didn't find the MOLECULAR BUILDER ,and I am puzzled about how can we conveniently build the Molecule through the function of join 、fuse and others as the early version of ATK?

Title: Re: one question about the MOLECULAR BUILDER in ATK-SE 2009.12
Post by: Nordland on January 15, 2010, 11:03

The molecular builder is not a part of this release, however it is planned for the next release 2010.06

Title: Re: one question about the MOLECULAR BUILDER in ATK-SE 2009.12
Post by: Anders Blom on January 15, 2010, 16:01

It's quite straightforward to make the molecule in the old version and import it in the new, the syntax for the molecular setup is the same. So, build it in 2008.10, and then just move it over to 2009.12 for semi-empirical calculations, for instance.

The only thing you need to change in the script will be "from ATK.KohnSham import *" to "from NanoLanguage import *".