[lammps-users] Box/relax and minimization

What is the effect of box/relax command on mimimization?

Yes, I did. I want to say what does the box/relax command do, because when i use this i get the diff values after energy minimization… And will it affect my whole simulation?

The box/relax command “Appl(ies) an external pressure or stress tensor to the simulation box during an energy minimization. This allows the box size and shape to vary during the iterations of the minimizer so that the final configuration will be both an energy minimum for the potential energy of the atoms, and the system pressure tensor will be close to the specified external tensor. Conceptually, specifying a positive pressure is like squeezing on the simulation box; a negative pressure typically allows the box to expand.”

then yes, it will affect your simulation by changing your box size.


I presume you have read the doc page for fix box/relax. What is not clear?