Hello all:
I recently have a problem at my work; I am designing an algorithm of optimization of NEB, and I want to get forces of replicas using Reaxff force fields. However, I just want forces of the certain position instead of automated minimization; more precisely, I would take gradients from outputs, do somethings to get displacements and input them to lammps again. After reading documentation, I couldn’t find a simple command to input new coordinates information in NEB calculations (or maybe I miss it).
My question is that, is it possible to do a single point force in NEB calculations in lammps? If it is, what commands or inputs should I use?
Thanks!
Best regards,
Wesley