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Re: [lammps-users] Fix deform and Stress Strain Plots
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Re: [lammps-users] Fix deform and Stress Strain Plots


From: Steve Plimpton <sjplimp@...24...>
Date: Mon, 23 Apr 2018 11:50:01 -0600

Fix deform also by default remaps the atoms into the expanding box.
See the "remap" option.  For a periodic box this is typically
what you want, else you will have really long across the periodic
boundaries.

Steve

On Fri, Apr 20, 2018 at 11:14 PM, MASATO KOIZUMI <mkoizumi@...3709...> wrote:
Dear LAMMPS Users,

Hello. I had a question regarding the fix deform command. 

I have a simulation box that contains crosslinked polymer chains, and if I apply uniaxial elongation to the the box under NVT ensemble, I obtain a stress strain plot. 

However, the stress strain plot is a result of elastic energy being stored in the bonds of polymer chains. If fix deform command is simply changing the simulation box size/volume, how is changing the box size related to storing elastic energy in the chain bonds? That is, what exactly is it that pulls the polymer chains when you simply deform a the shape of a box?

In OVITO, I see that chains are elongating, but how are the chains elongating when the box elongates? Are the force being applied to the beads that cross the box face that is orthogonal to the direction of the uniaxial loading?

I would greatly appreciate if you could provide me with any comments. Thank you.

Sincerely,

Masato Koizumi 

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