hi guys
can anyone recommend the studies to perform while choosing the pair style for our specific system, e.g. if you system is a graphene sheet or just carbon bulk, what could be the best choice of pair style, and how we can decide that.
best regards
This is not really a question about LAMMPS but about your research.
There is no single always applicable answer to your questions. It all depends on your specific interests and having to trade off convenience and simulation speed versus accuracy.
In some cases the most suitable choice of potential type and parameterization (you only asked about the pair style, but quite frequently there are different parameterizations for the same pair style that are derived for different conditions or applications) is a choice between the flaws in parameter sets.
You will find descriptions of what simulation studies were performed to validate specific parameter sets in the publications of those parameter sets and it is you that needs to make a choice based on those in combination with the specifics of your research.
Bottom line:
- it is not possible to give a specific answer to such a generic question
- this is very much a topic for a discussion with your adviser/supervisor/tutor and less so for a public forum
dear Akohlmey
thanks for clarifying
best wishes