Dear LAMMPS Users,
I am trying to fully understand how the atc package works and how the coupling between FE and MD is done. I would appreciate it if anyone could point me in the right direction as to where to start apart from the information provided in the LAMMPS manual. I would like to know if there are articles available explaining the fundamentals of this package and what techniques are used to generate the FE/MD coupling. I should mention that I do not have any problem with using the package and getting outputs, at least for now. I am more interested in how this information is transferred from MD to FE.
Sincerely,
Melika Vokhshoori
There are plenty of publication references by the AtC package authors given at the bottom of the fix atc command documentation.
Dear Dr. Kohlmeyer,
Thank you for the information.
I have another question. In fix atc type thermal, are there different sets of degrees of freedom considered for the MD region and the FE region? I want to know if their degrees of freedom are separate from each other or if we consider the same set of DOFs for both of these regions.
I hope I have expressed my question correctly.
Sincerely,
Melika Vokhshoori
You cannot have the same set of DOFs in the two descriptions since each represents different entities.
In other words a DOF in an FE calculation means something different than a DOF in a particle simulation.