@@ -173,7 +173,7 @@ 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/Contribution
# Questions/Contributions
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 the paper.
At the moment I am the main contributor of this code. If I decide to accept contributions I will anounce it here.
