Hello LAMMPS users,
In my test, there is a CO2 molecule strike a graphite wall.
I want to use “fix shake b a” for rigid CO2 model(fix both bond and angle), but it seems that I can just fix either bond or angle.
I have tried the “ewald” and “pppm” for space_style, but “fix shake b a” still can’t work.
Can you give some advises?
Meng LIAO
CO2_G_test.in (2.34 KB)
restart.equil (27 KB)
Hello LAMMPS users,
In my test, there is a CO2 molecule strike a graphite wall.
I want to use "fix shake b a" for rigid CO2 model(fix both bond and angle),
but it seems that I can just fix either bond or angle.
I have tried the "ewald" and "pppm" for space_style, but "fix shake b a"
still can't work.
Can you give some advises?
the SHAKE/RATTLE implementation in LAMMPS cannot process linear
molecules with more than 2 atoms.
you'll have to use fix rigid and a much shorter time step.
axel.