problem in finding exact id of neb atom

Dear Sir,
I have a very basic questionabout neb commands, I am confused about how to find the atom id of the neb atoms whose coordinates are written in the file i.e. final.hop2 as in command.

neb 0.0 0.01 1000 1000 100 final final.hop2

any help in this regard is highly appreciated.

With Profound Regards

Imran

Dear Sir,
              I have a very basic questionabout neb commands, I am
confused about how to find the atom id of the neb atoms whose coordinates
are written in the file i.e. final.hop2 as in command.

neb 0.0 0.01 1000 1000 100 final final.hop2

​this file is not written, but read and its format is described in the neb
command documentation. please review the documentation again.

axel.​

Hi

You should create a file e.g. “final.hop1”, with the following format:

ID X Y Z

ID: id of the atom that you want to move it to a new state, i.e. new position; (In this case, LAMMPS will consider atom’s current position as its initial state)

X Y Z: atomic coordinate of your final state; (The position that you want to move your atom which is pre-selected by its ID)

hope it helps

Regards
Afshin