Compute global kinetic energy components

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1

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

2

The doc page for compute temp/chunk explains what it outputs
which is a “global array” with 2 columns. The sum() function
of an equal-style variable can sum either of those columns.
See the variable doc page for details.

Steve