Calculation of the height of the energy barrier and MEP for my neb simulation.

I am new to the concept of neb at doing neb in lammps .

I have used 4 replicas for my neb simulation. I have generated 4 screen printouts of thermodynamic outputs(containing minimization stats, initial and final energies, total energy and pressure for each replica presumably), 4 log.lammps files one for each replica with only thermodynamic outputs and two master log files one each for the initial state and the final state after transition of the atom details like the forward and backward energy barriers, the total reaction coordinate (RDT), and the normalized reaction coordinate and potential energy of each replica.

I referred to the Henkelman paper, which the documentation on the website mentions contains the method to calculate the height of energy barrier and the MEP for traversal of the atom. I think the total reaction coordinate and the forward and backward energy barriers need to be used to determine the height of the energy barrier but could somebody please tell me the formula for calculating the saddle point and the energy barrier height.

Could somebody please tell me how I may go about using the data in the sample files attached for calculation of the required details like energy barrier height, saddle point and MEP…

Would really appreciate any help…


log.lammps for first replica.0 (152 KB)

log.neb.hop1.8Jun11 - master log file before transition.4 (2.85 KB)

log.neb.hop2.8Jun11 - master log file after transition.4 (3.15 KB)

screen output with thermodynamic data.1 (153 KB)

If you did NEB in 2 stages, then after the final one, their is one
replica whose config is exactly at the saddle point. It is the
one with the highest energy. The master NEB output (list
of replica energies) should tell you which one that is.