From 6c3556678659adbb8c5bd51e5db2f5782309a591 Mon Sep 17 00:00:00 2001 From: Florian Solbach <florian.solbach@rwth-aachen.de> Date: Thu, 19 Sep 2024 15:22:46 +0000 Subject: [PATCH] Update documentation for 3.0.0b3 --- examples/quick_start/config.toml | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/examples/quick_start/config.toml b/examples/quick_start/config.toml index 6a4c015..55a99b6 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 # ... -- GitLab