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Record a trajectory to a multimodel PDB file. Only record models every n times using stride. Append ".gz" to filename to use compression.
<PDBTrajectoryRecorder stride="(100 &Size)" filename="(traj.pdb &string)" cumulate_jobs="(0 &bool)" cumulate_replicas="(0 &bool)"/>
If run with MPI, the cumulate_jobs and cumulate_replicas parameters affect the filename where the trajectory is ultimately written. For instance, with the default filename parameter of traj.pdb
, input structure name of structname
, trajectory number of XXXX
, and replica number of YYY
, the following names will be generated given the options.