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Re: [lammps-users] Uniaxial Tensile deformation of Graphene sheet at 0 Kelvin
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Re: [lammps-users] Uniaxial Tensile deformation of Graphene sheet at 0 Kelvin


From: Steve Plimpton <sjplimp@...24...>
Date: Fri, 24 Nov 2017 08:46:57 -0700

The fix deform command can deform the simulation box
in many different ways.  The 0K part of your Q is independent,
since fix deform does not change the velocities.  In
between runs (or in a loop or as part of the run every
command) you can use the change_box command to
do similar deformations stepwise as well.

Steve

On Fri, Nov 24, 2017 at 3:01 AM, Anubhav Roy <aroy13@...3211...> wrote:
Hello All, 
  I need some idea to conduct a box deform of a graphene sheet at 0 K to get out of the finite temperature based entropic effects during evaluation of free energy density history as a post processing. What kind of ensemble I should choose and what parameters I should focus on to conduct this kind of ideal simulation. Thanks a lot in advance.
Yours Truly
Anubhav Roy

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