« previous next »
Pages: [1]   Go Down

Author Topic: Size of a molecule  (Read 5551 times)

0 Members and 1 Guest are viewing this topic.

Offline rahulprajesh

  • Regular QuantumATK user
  • **
  • Posts: 23
  • Reputation: 0
    • View Profile
Size of a molecule
« on: August 18, 2009, 08:34 »
Hello everyone:
                  What is best way to calculate the size(dia) of a molecule ..
Logged

Offline ugglebot

  • Regular QuantumATK user
  • **
  • Posts: 22
  • Country: se
  • Reputation: 1
    • View Profile
Re: Size of a molecule
« Reply #1 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.
Logged

Offline rahulprajesh

  • Regular QuantumATK user
  • **
  • Posts: 23
  • Reputation: 0
    • View Profile
Re: Size of a molecule
« Reply #2 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....???
Logged

Offline ugglebot

  • Regular QuantumATK user
  • **
  • Posts: 22
  • Country: se
  • Reputation: 1
    • View Profile
Re: Size of a molecule
« Reply #3 on: August 18, 2009, 11:44 »
How do you define "size"?
Logged

Offline zh

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1141
  • Reputation: 24
    • View Profile
Re: Size of a molecule
« Reply #4 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?
Logged
Pages: [1]   Go Up
« previous next »