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


From: Anubhav Roy <aroy13@...3211...>
Date: Fri, 24 Nov 2017 04:01:19 -0600

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