Dear LAMMPS users,
I am going to validate the force field I am using in MD simulation by comparing the potential energy from DFT method. I need to generate binding energy graph for different locations. Is there any command in LAMMPS for single-point calculation?
Now, I am using the energy minimization tool in LAMMPS while I am fixing the atoms in z direction using:
fix freeze water setforce NULL NULL 0
Is this a correct way for force filed validation using LAMMPS?
Absolute potential energies in classical models have no meaning, so you can only compare energy differences.
Thanks for your reply.
Yes, I am calculating energy differences. Can I use run 0 for force field validation? I mean, by comparing the energy differences (binding energy) in MD and DFT?
You should not depend on the opinion of some (random) person on the internet, but rather apply scientific reason.
If you feel uncertain about your choices, then the first person to discuss this with would be your adviser. It is next to impossible to give a meaningful answer from remote without knowing what it is exactly what you are comparing to what.