Hello users and experts,
I’m doing research in radiation damage studies and am getting started in LAMMPS. I’ve found where I need to get going, and have noted both TTM methods and NVE free MD methods to simulate PKA and defect generation and diffusion.
However, I’m a little stuck on is some understanding on validating my system’s setup before I get started assigning velocities and outputs etc. I understand I need to minimize my system’s energy, but then what really should be done prior to continuing? Shouldn’t there be additional tests to validate bulk material and force potential properties relevant?
This type of information I cannot really find in the workshops or in the documentation, which I understand because there are so many use cases, but is there any advice for standardized methods for system validation with regards to nvt, heat capacity measurements etc?
Thanks for your time