Question about the relation between the potential energy and temperature?

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1

Dear all,
I model a block of diamond by LAMMPS using the ReaxFF potential .
When the block of diamond is heated from 300k to 1000K, there is a same trend for the potential energy ,total potential energy? They increces with the temperature. Could anyone tell me why the potential energy increase with the temperature?

Liu Qingkang

2

Dear all,
   I model a block of diamond by LAMMPS using the ReaxFF potential .
  When the block of diamond is heated from 300k to 1000K, there is a same
trend for the potential energy ,total potential energy? They increces with
the temperature. Could anyone tell me why the potential energy increase
with the temperature?

​please grab your preferred MD text book and read up on equilibration.

axel.​