Hi,
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
expensive.
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
issue.
Thank you all the same, Pierre.