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[lammps-users] Can I mix coarse grained atoms with full atoms in LAMMPS?
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[lammps-users] Can I mix coarse grained atoms with full atoms in LAMMPS?


From: #KIEU TRUNG HIEU# <KIEU0001@...2775...>
Date: Wed, 16 May 2018 03:00:08 +0000

Dear LAMMPS users,

 

I'm going to build a simulation of water behavior with a Graphene oxide-Zif8 composite. The problem is the domain of the system is too large (20x20x15 nm3) and thus I'm thinking about doing coarse-graining of water molecules. However, I want to maintain the atom structure of the GO/MOF composite.

 

I would like to ask whether it is possible to have coarse-grained atom and full-atom in a LAMMPS simulations? Have anyone done that before in the literature?

 

Thanks a lot.

Hieu