Output files

During a simulation with collective variables defined, the following three output files are written:

• A state file, named outputName.colvars.state; this file is in ASCII (plain text) format. This file is written at the end of the specified run, but can also be written at any time with the command cv save ().
  This is the only Colvars output file needed to continue a simulation.

• If the parameter colvarsRestartFrequency is larger than zero, a restart file is written every that many steps: this file is fully equivalent to the final state file. The name of this file is restartName.colvars.state.

• If the parameter colvarsTrajFrequency is greater than 0 (default: 100), a trajectory file is written during the simulation: its name is outputName.colvars.traj; unlike the state file, it is not needed to restart a simulation, but can be used later for post-processing and analysis.

Other output files may also be written by specific methods, e.g. the ABF or metadynamics methods (, ). Like the trajectory file, they are needed only for analyzing, not continuing a simulation. All such files' names also begin with the prefix outputName.