Conversion from unscaled coordinates to unwrapped coordinates

Hello,

I have performed a simulation, and have exported the trajectory in the following format:

dump trj all custom 1000 2.6.Trajectory.dump id mol type q x y z ix iy iz vx vy vz fx fy fz

Now, I would like to get the coordinates in my trajectory in unwrapped form (xu, yu, zu).

Can I use rerun command to export my trajectory in the following format:

dump trj all custom 1000 2.6.Trajectory.dump id mol type q xu yu zu vx vy vz

I would be grateful for any suggestions.

Thank you.
Sanjeet

Why don’t you just give it a try?

Also, you could use the dump class from tools/python/pizza/dump.py which is an updated version (for Python3 compatibility) of the dump class in pizza.py: https://lammps.github.io/pizza/doc/dump.html

Dear Axel,

Thank you for your reply.

I will try to do as you said.

Thank you,
Sanjeet

Dear Axel,

With the help of rerun command I am able to convert my trajectory from unscaled to unwrapped form.

Thank you for your help.

Sanjeet