Hi Steve,
I just want to ask you that how can I plot the variation in distribution frequency of interatomic bond length using LAMMPS (a sample image is attached).
Regards,
Saurav Goel
Hi Steve,
I just want to ask you that how can I plot the variation in distribution frequency of interatomic bond length using LAMMPS (a sample image is attached).
Regards,
Saurav Goel
You can use the compute bond/local to get
bond lengths. You can feed that info
to fix ave/histo to tally a histogram. You can
output that to a file and plot it.
Steve
Hi Steve,
Thanks for info. What should one do with atom_style atomic to make use of this command.
Regards,
Saurav
Hi Steve,
Thanks for info. What should one do with atom_style atomic to make use of
this command.
if you don't have explicit bonds, you probably are better off
computing a radial distribution function, g(r) in any case.
axel.
If you don't have bonds, you can't use compute bond/local.
You said you wanted to compute the distribution of bond
lengths, so I assumed you had bonds. The rdf is probably
best, see the compute rdf or compute pair/local commands.
You can also look at compute coord/atom.
Steve