QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Cyrille on June 15, 2016, 09:13

Title: adding a fragment that is not in the predefined one
Post by: Cyrille on June 15, 2016, 09:13

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

Title: Re: adding a fragment that is not in the predefined one
Post by: Anders Blom on June 16, 2016, 01:25

Oxygen (SP3) is water :)

Title: Re: adding a fragment that is not in the predefined one
Post by: Cyrille on June 16, 2016, 09:31

Great! I need to improve my chemistry:-)

Cyrille