5 votes

Is the following description talking about the simulation box or the boundary condition?

It's not talking about either, although it is related to those. They are restraining their system by adding a harmonic potential at the "boundary", which will prevent atoms from escaping. A ...
Phil Hasnip's user avatar
  • 6,467
3 votes

About neigh_modify and dangerous builds in LAMMPS

I want to share my experience in this topic. In some certain scenarios, the total energy is highly related to the neighbour list construction. If the neighbour list is updated infrequently, not only ...
Ashot Matevosyan's user avatar

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