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: