Dear lammps users,
To study the phenomenon of rotational relaxation in a diatomic gas, I wish to create an initial configuration of diatomic gas molecules such that its initial translational and rotational temperatures are different.
We can set translational temperature of a gas by ‘velocity’ command but I was unable to find out any similar command for rotational temperature. How can we do that in LAMMPS?
Dear lammps users,
To study the phenomenon of rotational relaxation in a diatomic gas, I wish
to create an initial configuration of diatomic gas molecules such that its
initial translational and rotational temperatures are different.We can set translational temperature of a gas by 'velocity' command but I
was unable to find out any similar command for rotational temperature. How
can we do that in LAMMPS?
the most straightforward way is probably to write a script/tool to
determine those velocities yourself and then make that script output
them in the format of a Veclocities section of a data file and then
just append that section to a data file, that does not contain a
Velocities section.
LAMMPS will read those velocities and apply them.
axel.