Dumping

After a simulation, the code will generate data files like below.

ls reference/md_gamma_0.1/
$ colvar.dat  force.dat  log  oneplot.png  pos.dat  thermo.dat  velocity.dat

All the dat files are managed by the Dump class. Each dat file includes the positions (pos.dat), forces (force.dat), velocities (velocity.dat), temperature (thermo.dat)

class ndsimulator.io.dump.Dump(freq: int = 1, run: Optional[ndsimulator.data.AllData] = None)

Dumping class

Parameters

• freq (int, optional) – the frequency to save dump data. Defaults to 1.

• run (AllData, optional) – the AllData pointer. Defaults to None.