Hi everyone,
I’m new to ASE and recently started exploring its capabilities after finding the examples quite interesting. While I was initially writing my own MD code from scratch, ASE seems like a powerful tool that can simplify my task.
My System:
- Simple cubic simulation box
- Two types of atoms: A and B
- Atom A:
- Arranged in a helical structure (data saved in an npy file)
- Oscillates around an equilibrium position (-kx) and feels langevin force
- Fixed in their relative positions (no interaction between A atoms)
- Atom B:
- Free to move within the box (periodic boundary conditions)
- Interacts with Atom A with LJ force
That is,
Force equation of atom A = -kx + Langevin force - LJ force (A-B)
Force equation of atom B = LJ force (B-A)
Question:
Are there any existing example codes within ASE that I could adapt for my specific simulation? I can convert the npy file to xyz format, but I’m unsure how to specify the different atomic properties and interactions within the atom.calc object.
Any guidance or existing examples that could help me get started with this setup would be greatly appreciated!
Thanks