Hello
I am trying to get mechanical properties of a SWCNT.
For this, I fixed one end and applied a strain rate to other end along the axis of the tube. However, in order to calculate the axial stress in the tube I am trying to find the interatomic forces in the tube. I cannot use ‘compute group/group’ as I use AIREBO potential.
Is there a way to get the interatomic forces?
Please help.
Regards
APC
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You could also try using compute stress/atom (http://lammps.sandia.gov/doc/compute_stress_atom.html ) — I’m not sure if this can be used with AIREBO or not. If the total force vector on each atom is adequate for your needs, you might try using a custom dump and periodically print out each atoms’ total force. See: http://lammps.sandia.gov/doc/dump.html
Otherwise, you’ll probably have to either write your own hack or post-processing code.
Paul
Compute stress/atom works for any pair style in LAMMPS, including AIREBO.
Steve