Hello,
I have a script changing the distances of two bonded atoms and I calculated the total energy (or potenial energy, kinetic energy is zero) with energy minimisation tool of lammps (ReaxFF forcfield) but I get the same energy value on step zero of all structures, can anyone help me how we could plot bond dissociation energy using ReaxFF by lammps?
Cheers,
I dont think you can directly calculate that in LAMMPS. In lammps you can try bond or bond/local to calculate bond energy of a specific energy and maybe manipulate that in some way to get what you want. Otherwise, you will probably have to write a script of your own in python or maybe matlab to do that.
Thanks for your reply, but bond and bond/local do not work for ReaxFF in lammps as we do not define any bond type etc. We can calculated all enery memebers of ReaxFF but all have same values for structures with different bond distances under energy minimisation. I am wondering if there is another way to calculate total energy for bond dissociation using ReaxFF in lammps.
Cheers,
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