QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: rahulprajesh on August 18, 2009, 08:34

Title: Size of a molecule
Post by: rahulprajesh on August 18, 2009, 08:34

Hello everyone:
                  What is best way to calculate the size(dia) of a molecule ..

Title: Re: Size of a molecule
Post by: ugglebot on August 18, 2009, 09:54

I guess what you're looking for is to run a geometry optimization. This is quite straightforward in ATK, using the calculateOptimizedGeometry() function, although ATK might not be the most accurate code for molecules. You can also set up the relaxation from the Scripter in VNL.

Title: Re: Size of a molecule
Post by: rahulprajesh on August 18, 2009, 11:21

actually what i'want to know is just the size of the molecule i've designed...suppose i want to know the size of water molecule what should i do???...is there any other approach except using coordinates....???

Title: Re: Size of a molecule
Post by: ugglebot on August 18, 2009, 11:44

How do you define "size"?

Title: Re: Size of a molecule
Post by: zh on August 18, 2009, 14:28

Quote from: rahulprajesh on August 18, 2009, 11:21

actually what i'want to know is just the size of the molecule i've designed...suppose i want to know the size of water molecule what should i do???...is there any other approach except using coordinates....???

This is not the problem related to the ATK software. It's your basic science problem. What is your study motivation?