tangelo.problem_decomposition.qmmm package
Submodules
tangelo.problem_decomposition.qmmm.qmmm_problem_decomposition module
QM/MM module where the user specifies either the number (if beginning from start of list), or the indices, of atoms which are to be identified as the model system(s), from the larger molecular system.
Main model class for running qmmm-calculations. This is analogous to the scf.RHF, etc. methods, requiring however a bit more information. User supplies an atomic geometry, and specifies the system, as well as necessary models, of increasing sophistication.
- Reference:
Warshel, M. Levitt,
Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme, Journal of Molecular Biology, Volume 103, Issue 2, 1976, Pages 227-249. https://doi.org/10.1016/0022-2836(76)90311-9.
- class tangelo.problem_decomposition.qmmm.qmmm_problem_decomposition.QMMMProblemDecomposition(opt_dict: dict)
Bases:
ProblemDecomposition- distribute_atoms()
For each fragment, the atom selection is passed to the Fragment object. Depending on the input, the method has several behaviors.
- get_resources()
Estimate the resources required by QM/MM. Only supports fragments solved with quantum solvers. Resources for each fragments are outputed as a dictionary.
- simulate()
Run the QM/MM electrostatic embedding calculation
- Returns:
float – Total QM/MM energy.