qmmm_pme package

Subpackages

• qmmm_pme.calculators package
  • Submodules
  • qmmm_pme.calculators.calculator module
  • qmmm_pme.calculators.qmmm_calculator module
  • Module contents
• qmmm_pme.common package
  • Submodules
  • qmmm_pme.common.file_manager module
  • qmmm_pme.common.units module
  • qmmm_pme.common.utils module
  • Module contents
• qmmm_pme.dynamics package
  • Submodules
  • qmmm_pme.dynamics.dynamics module
  • Module contents
• qmmm_pme.hamiltonians package
  • Submodules
  • qmmm_pme.hamiltonians.hamiltonian module
  • qmmm_pme.hamiltonians.mm_hamiltonian module
  • qmmm_pme.hamiltonians.qm_hamiltonian module
  • qmmm_pme.hamiltonians.qmmm_hamiltonian module
  • Module contents
• qmmm_pme.integrators package
  • Submodules
  • qmmm_pme.integrators.integrator module
  • qmmm_pme.integrators.langevin_integrator module
  • qmmm_pme.integrators.velocity_verlet_integrator module
  • qmmm_pme.integrators.verlet_integrator module
  • Module contents
• qmmm_pme.interfaces package
  • Submodules
  • qmmm_pme.interfaces.interface module
  • qmmm_pme.interfaces.interface_manager module
  • qmmm_pme.interfaces.openmm_interface module
  • qmmm_pme.interfaces.pme_openmm_interface module
  • qmmm_pme.interfaces.psi4_interface module
  • Module contents
• qmmm_pme.plugins package
  • Subpackages
    • qmmm_pme.plugins.atom_embedding package
      • Submodules
      • qmmm_pme.plugins.atom_embedding.atom_embedding module
      • Module contents
    • qmmm_pme.plugins.plumed package
      • Submodules
      • qmmm_pme.plugins.plumed.plumed module
      • Module contents
    • qmmm_pme.plugins.pme package
      • Submodules
      • qmmm_pme.plugins.pme.pme module
      • qmmm_pme.plugins.pme.pme_utils module
      • Module contents
    • qmmm_pme.plugins.rigid package
      • Submodules
      • qmmm_pme.plugins.rigid.rigid module
      • qmmm_pme.plugins.rigid.rigid_utils module
      • Module contents
    • qmmm_pme.plugins.settle package
      • Submodules
      • qmmm_pme.plugins.settle.settle module
      • qmmm_pme.plugins.settle.settle_utils module
      • Module contents
  • Submodules
  • qmmm_pme.plugins.plugin module
  • Module contents
• qmmm_pme.records package
  • Submodules
  • qmmm_pme.records.files module
  • qmmm_pme.records.record module
  • qmmm_pme.records.state module
  • qmmm_pme.records.topology module
  • Module contents
• qmmm_pme.wrappers package
  • Submodules
  • qmmm_pme.wrappers.logger module
  • qmmm_pme.wrappers.simulation module
  • qmmm_pme.wrappers.system module
  • Module contents

Module contents

The qmmm-pme package, a simulation engine employing the QM/MM/PME method described in The Journal of Chemical Physics.