Hi everyone,
I want to know the variation of all the bond lengths statistically,
such as c-c bond length in carbon nanotube in md simulation. Is it
possible to output these info in lammps? Many thanks for any advice.
Best regards,
Han
han,
this is _much_ easier done in postprocessing. several
visualization tools (my tool of preference is VMD) have
allow to monitor geometry parameters (bonds/distances,
angles, or dihedrals) over the trajectory and then a statistical
analysis is trivial with some scripting.
cheers,
axel.
You'd have to write a fix to compute the stats you want,
or post-process as Axel suggests.
Steve