General Information about Parameters
- dt: The time step for integration in picoseconds. Default is 0.002 ps (2 fs).
- nsteps: The number of steps to simulate. Calculated as simulation_time / dt.
- nstxout: Frequency of writing coordinates to the output file. Set to 0 to save disk space.
- nstvout: Frequency of writing velocities to the output file. Typically not needed, set to 0.
- nstenergy: Frequency of saving energy data. Default is 5000 steps.
- tcoupl: Temperature coupling algorithm. Default is V-rescale.
- pcoupl: Pressure coupling algorithm. Default is Parrinello-Rahman.