My structure is composed by 50 molecules and I want to print out the temperature of each molecule, I am not able to do it by defining each molecular as a group because lammps has a limitation of group number of 32.
I tried “compute atom/molucule” and “compute property/molecule” but could not figure out how to use them.
If you are defining temp as the sum of ke per atom over
the moleclue, then you can do this with the compute atom/molecule
command. Just define ke/atom or a variable that scales
it into the temp, and that command will sum it on a
per-moleclue basis. If you have some more complicated
formula in mind, then you'd need to write your own
compute. There are several that do per-molecule computations,
so you can use one of those as a starting point. E.g.
compute com/molecule.