Gromacs  2024.2
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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  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  qmmmtopologypreprocessor.cpp
 Implements QMMMTopologyPreprocessor.
 
file  qmmmtopologypreprocessor.h
 QMMMTopologyPrepocessor class responsible for all modificatios of the topology during input pre-processing.
 
file  qmmmtypes.h
 Declares structers and types needed to evaluate forces and energies for QM/MM.