Hi all,

I am doing simulations of water molecules with the flexible TIP3P model. I am interested in calculating two components of the total kinetic energy, namely the translational and the internal components. I am trying to do it by defining a chunk for every water molecule, and using the command temp/chunk to compute both the translational energy of the center of masses and the internal energy. But from this compute I do not know how to extract global quantities, that's it, the total translational and internal energies, not per-chunk values.

Someone could help me? Below I put the two commands I am using to compute the kinetic energy components .

compute molchunk all chunk/atom molecule

compute Kcomponents all temp/chunk molchunk kecom internal

Thanks in advance,

Alfonso