A question about the final files of LAMMPS CI-NEB simulation


Actually, the ‘final.’ stuff is also a file used as an input file for simulation. It gives the final

coordinates of the product in the transition state searching.

What I am wondering is that if a system is relative large, let all the system to move (to

include all the final coordinates of all atoms in the final.* files) will be computationally


Nonetheless, the resolution may be lower or even incorrect if I only put the atoms take part

in reaction.

By the way, I know the dump command. However,unfortunately it does not matter in this


Thank you all the same, Pierre.