I’m trying to run a molecular dynamics (MD) using the velocity from another MD (Lammps).
When I use the velocity from 200 K dynamics in Angstroms/fs unit, the starting temperature of ASE MD is very low (5 K).
I think I might have to change the unit when I explicitly put the velocity in the atoms object. But, I couldn’t find the manual about what kind of unit is used for the velocity in an atoms object.
It would be greatly helpful if I can get any information about the unit and how to convert it into ASE readable unit.
The units including length and time are documented here: Units — ASE documentation
You’ll want to use
units.fs for femtosecond.
So, I’m underestimating the velocity by a factor of 10. It makes sense!
Thank you for making it clear!