information and analysis


Details, integrator, vl, start_time, end_time)

final report on the simulation statistics, integrator, per_atom=False)

reports on the simulation progress

return all bonds of the system (currently only FixedPairLists are supported), *properties)

returns a list of all particle properties of all particles of the system (currently no atomistic AdResS particles are included), precision=1)

Python functions to print timings from C++., molsize=10, pqrfile=False, vmd_path='vmd')

Connects to the VMD.

  • system (espressopp.system) – The system object.
  • molsize (int) – The optional size of the molecule.
  • pqrfile (bool) – If set to True then the pqr vmd.pqr file will be used otherwise (default) the vmd.pdb file will be used.
  • vmd_path (str) – The path to the executable of vmd, by default it is set to ‘vmd’.

Socket to the VMD.