qmmm Directory Reference

Directory dependency graph for qmmm:

Directories
directory	tests

Files
file	qmmm.cpp
	Implements QMMM class that implements IMDModule interface.
file	qmmm.h
	Declares factory structure for QMMM MDModule class.
file	qmmmforceprovider.cpp
	Implements force provider for QMMM.
file	qmmmforceprovider.h
	Declares force provider for QMMM.
file	qmmmforceprovider_stub.cpp
	Stub implementation of QMMMForceProvider Compiled in case if CP2K is not linked.
file	qmmmforceproviderstate.cpp
	Implements QMMM force provider state for checkpointing.
file	qmmmforceproviderstate.h
	Declares QMMM force provider state for checkpointing.
file	qmmminputgenerator.cpp
	Implements input generator class for CP2K QMMM.
file	qmmminputgenerator.h
	Declares input generator class for CP2K QMMM.
file	qmmmoptions.cpp
	Implements QMMMOptions class.
file	qmmmoptions.h
	Declares options for QM/MM QMMMOptions class responsible for all parameters set up during pre-processing also modificatios of topology would be done here.
file	qmmmtypes.h
	Declares structers and types needed to evaluate forces and energies for QM/MM.