[lammps-users] question about bond order generated by reax

LAMMPS LAMMPS Mailing List Mirror
1

Dear all,

Thanks for your help these days. Now I have another question. When using fix reax/bond, lammps generates a file of bond information, containing the bond order and so on. What’s the meaning of abo and nlp in it?

And now I want to visualize my result and draw bonds between atoms. Does the coarse bond order cutoff 0.3 in the file mean that if the bond order is below this value, it should not be considered as a bond and should not be drawn? Sometimes the distance of two atoms exceeds the normal bond length, but the bond order given by reax is still high (like 0.5). I feel strange. Could you give some suggestion about drawing the bonds. Thanks.

Best regards

Shenglong

2

Dear all,

Thanks for your help these days. Now I have another question. When using fix reax/bond, lammps generates a file of bond information, containing the bond order and so on. What’s the meaning of abo and nlp in it?

And now I want to visualize my result and draw bonds between atoms. Does the coarse bond order cutoff 0.3 in the file mean that if the bond order is below this value, it should not be considered as a bond and should not be drawn? Sometimes the distance of two atoms exceeds the normal bond length, but the bond order given by reax is still high (like 0.5). I feel strange. Could you give some suggestion about drawing the bonds. Thanks.

Best regards

Shenglong

3

Maybe Aidan can respond to these Qs.

Steve

4

abo is the calculated atomic bond order or valence of that atom. It is
usually close to the sum of bond orders of all bonds listed for this atom.

nlp is the calculated number of lone pairs (see lone pair correction in
ReaxFF papers) for that atom.

I think 0.3 is a good cutoff for drawing bonds.

Aidan