Hi ，
The thermo command in lammps can output the ke（kenetic energy） . And i want to know ,can i calculate and output the rotational kinetic energy? how can i do that? Thank you very much.
Hi ，
The thermo command in lammps can output the ke（kenetic energy） .
And i want to know ,can i calculate and output the rotational kinetic
energy? how can i do that? Thank you very much.
rotational kinetic energy of what?
typical LAMMPS simulations are for point particles, which have no rotation.
axel.
Thank your reply, i mean the rotational kinetic energy of the molecule(C14H10) in my simulation. Could i get the ratational kinetic energy of it? I can only output the whole kenetic energy.
units real
boundary p p p
atom_style charge
Thank your reply, i mean the rotational kinetic energy of the
molecule(C14H10) in my simulation. Could i get the ratational kinetic
energy of it? I can only output the whole kenetic energy.
units real
boundary p p p
atom_style charge
as i mentioned before, the normal code path in LAMMPS doesn't know
anything about molecules and time integration is done for a set of
point particles, thus the information you are asking for is not
directly available, but requires additional processing.
for example: you can assign molecule ids, then use "compute chunk/atom
molecule" and compute inertia/chunk and omaga/chunk and then you
should be able to compute the rotational kinetic energy for all
molecules (i.e. groups of atoms grouped by having the same molecule
id).
you may also consider doing this as a post-processing task.
axel.