@@ -173,10 +173,11 @@ I often do a three stage minimization at 0K followed by an MD annealing simulati
The 0K miminimization is composed of: A conjugate gradient minimization of the energy of atoms, the simulation box and then atoms again;
similar to a procedure explained [here](https://icme.hpc.msstate.edu/mediawiki/index.php/LAMMPS_Input_Deck_for_Grain_boundary_generation).
For the annealing simulations I use an _nvt_ ensemble followed by damped dynamics. Depending on the GB structure and your final purpose you can run annealing simulations for different time spans.
# Questions
# Questions/Contribution
At the moment I am the main contributor of this code. If I decide to accept contributions I will anounce it here.
If you have any questions, raise an issue or contact [me](mailto:shahrzadhadian@gmail.com).
Feel free to use the code anyway you like, if you find it useful please cite this page.
Feel free to use the code anyway you like, if you find it useful please cite the paper.
