Author Topic: adding a fragment that is not in the predefined one  (Read 2964 times)

0 Members and 1 Guest are viewing this topic.

Offline Cyrille

  • Heavy QuantumATK user
  • ***
  • Posts: 62
  • Country: fr
  • Reputation: 0
    • View Profile
Dear all

I am dealing with a molecular network and my favorite chemist colleague told me that to stabilize my network I should add some water molecules.
I recently discovered the vnl tool for adding atoms and predefined fragment but unfortunately I did not find the water molecule.
Is there a way to include H2O among the predefined fragments?

thanks in advance

Cyrille

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5576
  • Country: dk
  • Reputation: 96
    • View Profile
    • QuantumATK at Synopsys
Re: adding a fragment that is not in the predefined one
« Reply #1 on: June 16, 2016, 01:25 »
Oxygen (SP3) is water :)

Offline Cyrille

  • Heavy QuantumATK user
  • ***
  • Posts: 62
  • Country: fr
  • Reputation: 0
    • View Profile
Re: adding a fragment that is not in the predefined one
« Reply #2 on: June 16, 2016, 09:31 »
Great! I need to improve my chemistry:-)

Cyrille