pydft_qmmm package¶
Subpackages¶
- pydft_qmmm.calculators package
- pydft_qmmm.common package
- pydft_qmmm.hamiltonians package
- Submodules
- pydft_qmmm.hamiltonians.hamiltonian module
- pydft_qmmm.hamiltonians.mm_hamiltonian module
- pydft_qmmm.hamiltonians.qm_hamiltonian module
- pydft_qmmm.hamiltonians.qmmm_hamiltonian module
- Module contents
- pydft_qmmm.integrators package
- pydft_qmmm.interfaces package
- Subpackages
- Submodules
- pydft_qmmm.interfaces.interface module
- pydft_qmmm.interfaces.interface_manager module
- Module contents
- pydft_qmmm.plugins package
- Subpackages
- pydft_qmmm.plugins.atom_partition package
- pydft_qmmm.plugins.center package
- pydft_qmmm.plugins.centroid_partition package
- pydft_qmmm.plugins.firstatom_partition package
- pydft_qmmm.plugins.plumed package
- pydft_qmmm.plugins.pme package
- pydft_qmmm.plugins.rigid package
- pydft_qmmm.plugins.settle package
- pydft_qmmm.plugins.wrap package
- Submodules
- pydft_qmmm.plugins.plugin module
- pydft_qmmm.plugins.plugin_manager module
- Module contents
- Subpackages
- pydft_qmmm.system package
- Submodules
- pydft_qmmm.system.system module
SystemSystem._positionsSystem._velocitiesSystem._forcesSystem._massesSystem._chargesSystem._residuesSystem._boxSystem._elementsSystem._namesSystem._residue_namesSystem._subsystemsSystem.boxSystem.chargesSystem.elementsSystem.forcesSystem.index()System.load()System.massesSystem.namesSystem.positionsSystem.residue_mapSystem.residue_namesSystem.residuesSystem.select()System.subsystemsSystem.velocities
- pydft_qmmm.system.system_atom module
- pydft_qmmm.system.variable module
- Module contents
- pydft_qmmm.wrappers package
Module contents¶
The PyDFT-QMMM package, a simulation engine employing the QM/MM/PME method described in The Journal of Chemical Physics.