There might be issues with CG force field parameters too. From what literature (paper) are you taking CG force field parameters?
Date: Sat, 15 Jul 2017 11:17:14 +0900
From: Ziyu Cong <czy9004@...24...>
To: lammps-users <firstname.lastname@example.org>
Subject: [lammps-users] CG-graphene thermal conductivity simulation
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I'm trying to use the Coarse-grained model to study the effect of the void
in graphene layer, while, there has so much paper focus on the graphene's
thermal conductivity. But, I can do correct simulation in all-atom scale
of graphene layer, but, when I use the same script to do Coarse-grained
simulation, the temp gradient become strange
So I wonder if anyone can give me some advice to fix the problem.
PS: I upload the ppt contain 2 kinds way of temp gradient graph.