carbon nanotube relaxation

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1

Hello dear users;

i attach my input and data file of a Helical CNT and my atom position is not accurate and for example the bond lengh in some place is more or less than 1.41A

I want to know how can i relax a structure? which command do it for me?

in which enssemble should i do it?

i used fix box/relax but it doesn’t change any part of my structure.

relaxation.cnt (1.01 KB)

CH.airebo (770 KB)

datar.cnt (14.1 KB)

2

If you use AIREBO potential then you should not use atom_style bond
and define a bond_style as AIREBO is a pure atomic potential. Please
try again.

Ray