QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: serhan on April 12, 2009, 21:53

Title: How to optimize a nanotube
Post by: serhan on April 12, 2009, 21:53

Hi all,

There are optimization options in Nanolanguage scripter as steepest descent and quasi-Newton. Suppose we have a nanotube geometry generated in Nanotube grower. How can we optimize this nanotube structure by NL code or scripter?

Cheers,
Serhan

Title: Re: How to optimize a nanotube
Post by: Nordland on April 12, 2009, 23:30

There is alot of ways to do - but the fastest is to drag the configuration to the scripter from the nanotube grower and select f.x the quasi-newton optimizer on the front page - then you are ready to go!

Title: Re: How to optimize a nanotube
Post by: serhan on April 13, 2009, 05:57

Thanks,

How can I see the optimized geometrical coordinates after optimization?

Cheers,
Serhan

Title: Re: How to optimize a nanotube
Post by: Nordland on April 13, 2009, 06:27

They are printed to the log in end and store in a VNL file if this is selected-

Title: Re: How to optimize a nanotube
Post by: serhan on April 13, 2009, 08:27

Thanks  :)