Trajectory files

Generated by dump_xyz in extended XYZ format. Positions are in Angstrom, velocities in Angstrom/fs, and times in fs.

REMD

trajectory.xyz produces trajectory_replica_0.xyz, trajectory_replica_1.xyz, etc. Frames contain positions and optional velocities, with step, time, replica index, temperature label, target temperature, box, and boundary conditions in the header. Frames are written after any exchange at the output step; no initial step-zero frame is written.

PRD

Writes the initial quenched basin and accepted transitions to the specified filename. Frames contain quenched positions and event metadata, including dynamics steps and the physical clock.