[lammps-users] atom displacement in NEB

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1

Hi all,

I am trying to compute the atomic displacement of a group of atoms to add the work done by external forces in a NEB calculation. If I use the option “final” in the neb command everything seems to work fine, but if I read the path and use the “none” option in the NEB command the displacement seems to be referred to each replica. Is there a way to compute the atomic displacements of a group of atoms with respect to the first replica when the whole path is given?

Thanks a lot!
Enrique

2

Reposting this in case it didn’t go through.

3

Hi
Why don’t you use “final” file-style in neb command and define a set of final coordinations of atoms in the corresponding text-file? for example, for hopping 2 atoms, define following style in the final text-file:

4

Hi Mehrdad,

No, actually that is not what I’m after. That works fine. I need to be able to refer the atomic displacements to the first replica even when I give the whole path, using “none” in the neb command.

Thanks anyways!
Enrique