About NEB

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1

Dear Steve;

Thank you for you interest and your time. I have minimize my system until it reaches a minimum energy but when i applied the NEB the problem still and I do not know why ? Can the values of Kspring in the fix neb or etol, ftol in the neb command affect ?
here it is a part of my script :
#---------------- Initial minimization to relax system -------------

minimize 1e-15 1e-15 5000 5000
reset_timestep 0
fix 1 H neb 1.0
thermo 10

#---------------- Run NEB to force tolerance -----------------------

timestep 0.001
min_style quickmin
neb 0.0 0.001 600 500 10 final final.metal

2

The spring forces do not get applied to the first and last replicas.

They should simply minimize as if you were not using NEB at all.

Steve