[lammps-users] Diffusion coefficient warning ( Atom with molecule ID = 0 included in compute molecule group)

Hi ,

You asked if I confirmed that the problem is from compute section .I think the compute section has no problem.
I did open my eyes and I am still looking in the manual to see how can I fix this problem.
I did look at the warning and I changed the molecule ID to 1 instead of zero but it didn't work.
I believe my atom style which is full cause the problem and that is why I asked if there is any specific atom style to be defined for calculating smd (diff. coeff.)


The compute msd/molecule doesn't care about the atom style.
I re-read your earlier email, but am not clear on what you
are asking. Can you provide another explanation of what
problem you are seeing with the MSD command?