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.
Can anyone help me with it? Thanks a lot!
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.