dump_xyz

Syntax

dump_xyz -1 0 <interval> <filename> [velocity]

The interval must be positive. Only grouping method -1 is supported; use 0 for the unused group index.

• REMD: writes positions every interval production steps, with optional velocities.

• PRD: writes the initial quenched basin and each accepted transition. The interval is validated but ignored; use 1. Velocities are not supported.

Example

For REMD:

dump_xyz -1 0 5000 trajectory.xyz velocity

See Trajectory files for filenames and frame contents.