compute coord/atom command

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1

Dear All,

For amorphous carbon, sometimes needs to know the sp3 sp2 ratio.

I want to know when using compute coord/atom command, how to determine the cutoff value.

I saw one paper use 1.73 A (http://www.sciencedirect.com/science/article/pii/S0169433213017145)

and the other 1.85 A (http://journals.aps.org/prb/abstract/10.1103/PhysRevB.65.075411) for compute coordination number.

Got lost.

Best Wishes!

2

That’s not a LAMMPS question - the cutoff

for compute coord/atom is an input you need
to provide.

Steve