Hello everybody,
Is there any method in lammps to calculate the center of mass of a protein?
Regards
LAMMPS doesn’t know anything about what is a protein or something else. It just “sees” some atoms with numbers attached to it.
You can define a group of atoms (see the documentation of the group command) and you can compute the center of mass coordinates of that group with the “compute com” command (see the documentation of that command).
That narrows it down to figuring out how to define a group that corresponds to your protein. That is for you to figure out.