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[lammps-users] regarding fix neb
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[lammps-users] regarding fix neb


From: Deepesh Giri <pravindeepesh@...24...>
Date: Wed, 11 Oct 2017 16:15:23 -0500

Dear Lammps users,

I have been running NEB calculations for some time and one of the lines in my script where I define the spring constant is as follows:
"fix 1 all neb 10"
Then I realized that I can add perpendicular components of the force in this script when I went through the Lammps documentation. I change the above line to
"fix 1 all neb 10 perp 10"
The NEB script was working fine in first case but when I added perpendicular component then it gives the output as "illegal NEB command". I tried all the commands given in the documentation but none of them worked. And when I using "fix 1 all neb 10" then it works completely fine. It is really perplexing. Is there anything that I should take care of while adding the perpendicular component ?



Regards,
Deepesh