diff --git a/examples/quick_start/config.toml b/examples/quick_start/config.toml index 6a4c0159d41041253105372ea568cf4a6e7acc08..55a99b6e4e9f7ad8afa366ee17a200e8d36cc0be 100644 --- a/examples/quick_start/config.toml +++ b/examples/quick_start/config.toml @@ -60,6 +60,13 @@ n_tasks = 2 # number of tasks memory = 4048 # memory per cpu [MB] runtime = "12:00:00" # maximum runtime as HH:MM[:SS] +# If you only want to analyze LAMMPS trajectories, you need to tell ChemTraYzer +# which atom type of the force-field corresponds to which chemical element: +[md.lammps.atom_type_mapping] +1 = 1 # ReaxFF atom type 1 corresponds to hydrogen (atomic number 1) +2 = 6 # atomic number 6 = carbon +3 = 8 # atomic number 8 = oxygen + [md.ams] executable = "ams" # path to the AMS executable # ...