Which parameters to use in the MD simulation of defected carbon nanotube/graphene?

From: jashnvareh 1395 (jashnvareh1395_at_gmail.com)
Date: Sun May 27 2018 - 03:10:25 CDT

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Hi All,

Hope somebody help me to understand the following:
I want to perform Molecular Dynamics (MD) simulation of carbon
nanotube/graphene with topological defect like Stone-wales. Creating
topological defects changes the distance among carbon atoms from those
using in pristine nanotube/graphene. I wonder whether I have to change the
parameters like equilibrium distance and the spring constant value in the
topology file or it isn't needed?

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