QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: abhishek77492652 on July 24, 2017, 15:09

Title: Quick Optimizer
Post by: abhishek77492652 on July 24, 2017, 15:09

Can we optimize the molecular structure using Quick Optimizer?
How much it is reliable ?
Why we are using the Quick Optimizer in VNL ATK ? (please provide detail information)

Title: Re: Quick Optimizer
Post by: Ulrik G. Vej-Hansen on July 24, 2017, 16:15

Sure, you can optimize a molecule with the Quick Optimizer, if there is a relevant potential available.

It is as reliable as the potential you use, so sometimes it will work very well, other times not. If the selected potential is appropriate for your system, then you will get a good result.

It allows you to do a quick/rough optimization already in the Builder, before going on to make the actual script.

Title: Re: Quick Optimizer
Post by: abhishek77492652 on July 24, 2017, 17:51

What is the  relevant potential  used in optimizing a geometry by using the Quick Optimizer?

Title: Re: Quick Optimizer
Post by: Jess Wellendorff on July 24, 2017, 23:45

You can select from a list of available ATK-ForceField potentials. Literature references for all available potentials are available when setting up an ATK-ForceField calculator in the Script Generator.