espressopp.integrator.Settle

espressopp.integrator.Settle(system, fixedtuplelist, mO, mH, distHH, distOH)
Parameters:

  • system

  • fixedtuplelist

  • mO (real) – (default: 16.0)

  • mH (real) – (default: 1.0)

  • distHH (real) – (default: 1.58)

  • distOH (real) – (default: 1.0)

espressopp.integrator.Settle.addMolecules(moleculelist)
Parameters:

moleculelist

Return type: