mdrun
- This command is used to execute PaCS-MD.
- Unlike other commands in pacskit, many variables are set within pacsmd's input file.
- It is assumed that PaCS-MD will first be executed by this command and then analyzed using other commands.
- See Input file for details on input files.
Example
pacs mdrun -t 1 -f input.toml
Arguments
usage: pacs mdrun [-h] [-t] [-f]
-t, --trial(int):- trial number without 0-fill when pacsmd was conducted (e.g.
-t 1)
- trial number without 0-fill when pacsmd was conducted (e.g.
-f, --file(str):- input file path for PaCS-MD (e.g.
-f input.toml)
- input file path for PaCS-MD (e.g.