[lammps-users] Forces of Fixed position force in NEB calculations

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?


Best regards,

to do what you describe, you would have to modify the c++ source code.