Please is there a stepwise guide on how to add Collision velocity to an atom in Molecular dynamic simulations? I have the POSCAR file for the atom but I need to energize an atom to see if it will cause a bond breakage.
I am fairly very new to MDS Calculations. I am trying to add a 1eV velocity to an atom
Hi Olatomide,
Yes, you can start MD with custom-defined velocity for every atom in the system. You need to start your MD calculations with a POSCAR file with velocities defined for every atom.
I attach an example of a Cs-atom with 200eV kinetic energy approaching a graphene layer. The 200 eV kinetic energy for Cs (132.9 g/mol) correspond to 0.170 Angs/fs (you can find this number on line 252 of the attached POSCAR - the third column means vz - velocity along z-axis).
Note that the line 252-492 is the chunk of text defining the velocities of every atom in the system using the format:
vx1 vy1 vz1
vx2 vy2 vz2
...
Where vx1, vy1, and vz1 are velocity along X-axis, Y-axis, and Z-axis respectively for atom #1.
Let me know if you need more clarification.
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Atomic, Molecular and Optical Physics
- Atoms