Scine::Swoose
2.1.0
This is the SCINE module Swoose.
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- a -
atomicCharges :
Scine::MMParametrization::ParametrizationData
atomicChargesForEachFragment :
Scine::MMParametrization::ParametrizationData
atomicInfoFile :
Scine::StructurePreparation::StructurePreparationFiles
atomIndexMapping :
Scine::MMParametrization::ParametrizationData
,
Scine::StructurePreparation::StructurePreparationData
atomTypes :
Scine::MMParametrization::ParametrizationData
- b -
bondOrders :
Scine::MMParametrization::ParametrizationData
,
Scine::StructurePreparation::StructurePreparationData
- c -
connectivityFile :
Scine::StructurePreparation::StructurePreparationFiles
constrainedAtoms :
Scine::MMParametrization::ParametrizationData
- f -
forces :
Scine::Qmmm::QmmmData
formalCharges :
Scine::MMParametrization::ParametrizationData
fullHessian :
Scine::MMParametrization::ParametrizationData
fullStructure :
Scine::MMParametrization::ParametrizationData
,
Scine::StructurePreparation::StructurePreparationData
- l -
linkAtomNumbers :
Scine::Qmmm::QmmmData
listOfBackboneAlphaCarbons :
Scine::StructurePreparation::StructurePreparationData
listsOfNeighbors :
Scine::MMParametrization::ParametrizationData
,
Scine::StructurePreparation::StructurePreparationData
- n -
nonRegContainerFile :
Scine::StructurePreparation::StructurePreparationFiles
nonRegContainerInfoFile :
Scine::StructurePreparation::StructurePreparationFiles
nonregularContainer :
Scine::StructurePreparation::StructurePreparationData
nRef :
Scine::Qmmm::QmmmData
numberOfAtoms :
Scine::MMParametrization::ParametrizationData
,
Scine::StructurePreparation::StructurePreparationData
- p -
parameters :
Scine::MMParametrization::ParametrizationData
pHSensitiveSites :
Scine::MMParametrization::ParametrizationData
preparationDataDirectory :
Scine::StructurePreparation::StructurePreparationFiles
protein :
Scine::StructurePreparation::StructurePreparationData
proteinFile :
Scine::StructurePreparation::StructurePreparationFiles
proteinStructure :
Scine::StructurePreparation::StructurePreparationData
protonatedNonRegContainerFile :
Scine::StructurePreparation::StructurePreparationFiles
protonatedProteinFile :
Scine::StructurePreparation::StructurePreparationFiles
- s -
siteIspHSensitive :
Scine::MMParametrization::ParametrizationData
sites :
Scine::MMParametrization::TitrationResults
subsystemMapping :
Scine::StructurePreparation::StructurePreparationData
superfluousFragments :
Scine::MMParametrization::ParametrizationData
symmetryScores :
Scine::Qmmm::QmmmData
systemFile :
Scine::StructurePreparation::StructurePreparationFiles
- t -
titrationSitesFile :
Scine::StructurePreparation::StructurePreparationFiles
topology :
Scine::MMParametrization::ParametrizationData
- u -
unpairedElectrons :
Scine::MMParametrization::ParametrizationData
- v -
vectorOfAtomTypesForParameter :
Scine::MMParametrization::ParametrizationData
vectorOfBondOrderCollections :
Scine::MMParametrization::ParametrizationData
vectorOfChargesAndMultiplicities :
Scine::MMParametrization::ParametrizationData
vectorOfHessians :
Scine::MMParametrization::ParametrizationData
vectorOfHessianSubmatrixIndices :
Scine::MMParametrization::ParametrizationData
vectorOfNonRegContainerIndices :
Scine::StructurePreparation::StructurePreparationData
vectorOfOptimizedNonRefStructures :
Scine::MMParametrization::TitrationResults
vectorOfOptimizedStructures :
Scine::MMParametrization::ParametrizationData
vectorOfProteinIndices :
Scine::StructurePreparation::StructurePreparationData
vectorOfStructures :
Scine::MMParametrization::ParametrizationData
- w -
workingDirectory :
Scine::StructurePreparation::StructurePreparationFiles
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