Hello, I am using velocity command to generate the atoms’ initial velocity, and curious if I can know the minimum and the maximum value for the uniform distribution as keyword default as dist = uniform. If yes, what is the relationship between these two values and requested temperature.

Also, I am wondering whether the minimum value here is zero or not.

Please note that the temperature for individual atoms is not a well defined property, especially when those atoms are part of constraints or rigid bodies.

That said, it is well defined to look at the kinetic energy per atom (from `1/2*m*v^2`

) via `compute ke/atom`

. You can get the min or max of that using the `compute reduce`

command.

The relation between the distribution and the desired temperature is established for either distribution the same way: LAMMPS first assigns to all atoms’ vx, vy, and vz properties a random number between -0.5 and 0.5, then computes the resulting temperature from that and then computes the scale factor to apply to achieve the desired temperature. This uses internally the scalar output of `compute temp`

for that.

Thank you for your clear explanation!