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QuantumATK => General Questions and Answers => Topic started by: abhishek_sharmacct on August 9, 2011, 15:56

Title: CNT Coordinates
Post by: abhishek_sharmacct on August 9, 2011, 15:56

Hello Everyone
I am using ATK VNL 2008.10 version. I want to study variation in enerty of  CNT with C-C bond lengty. In the nanotube grower tool distance between carbon atoms can be modified and correspondingly coordinates can be saved but I want to do this in the python program so is there any script  available to do so? I have searched it on forum but I didn't find it. Please help me

Title: Re: CNT Coordinates
Post by: Anders Blom on August 9, 2011, 16:35

This is very easy to do in 11.2, where we have a function to create nanotubes:

config = Nanotube(4,4,bond_length=1.4*Ang)

I understand you use 2008.10, but perhaps you would consider the upgrade to get access to this convenient functionality.