WriteStep

The WriteStep is a simulation step that writes the system state to a file at specified intervals during the simulation. It supports various output formats for particle positions, velocities, and other properties.

Important available output formats include:

• “xyz”: XYZ format for particle positions

• “pdb”: PDB (Protein Data Bank) format for particle positions

• “lammpstrj”: LAMMPS trajectory format for particle positions

• “dcd”: DCD format for particle positions (this format is binary, which translates to significantly smaller file sizes compared to text-based formats)

• “sp”: superpunto format for particle positions

---

• type: WriteStep, WriteStep

• parameters:

  • outputFilePath: string: Path and base name for the output file

  • outputFormat: string: Format of the output file (e.g., “xyz”, “pdb”, “lammpstrj”)

  • pbc: bool: Whether to apply periodic boundary conditions (optional, default: true)

  • append: bool: Whether to append to an existing file (optional, default: false)

Example:

"writeTrajectory":{
  "type":["WriteStep","WriteStep"],
  "parameters":{
    "outputFilePath": "trajectory",
    "outputFormat": "xyz",
    "pbc": true,
    "append": false
  }
}

Note

The actual file name will be {outputFilePath}.{outputFormat}

Tip

Available output formats include “coord”, “sp”, “spo”, “spf”, “xyz”, “pdb”, “itpv”, “itpd”, “dcd”, “lammpstrj”, “vel”, “magnet”, “xyzm”, “spm”, “svv”, “svvm”, “svvma”.