Action_Thermostats
Add_AtomRandomPerturbation
Add_FitFragmentPartialChargesAction
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Added_ParseSaveFragmentResults
AddingActions_SaveParseParticleParameters
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_ParticleName_to_Atom
Adding_StructOpt_integration_tests
AtomFragments
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.5.4
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
CombiningParticlePotentialParsing
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_BoundInBox_CenterInBox_MoleculeActions
Fix_ChargeSampling_PBC
Fix_ChronosMutex
Fix_FitPartialCharges
Fix_FitPotential_needs_atomicnumbers
Fix_ForceAnnealing
Fix_IndependentFragmentGrids
Fix_ParseParticles
Fix_ParseParticles_split_forward_backward_Actions
Fix_PopActions
Fix_QtFragmentList_sorted_selection
Fix_Restrictedkeyset_FragmentMolecule
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
Fix_fitting_potentials
Fixes
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
FragmentAction_writes_AtomFragments
FragmentMolecule_checks_bonddegrees
GeometryObjects
Gui_Fixes
Gui_displays_atomic_force_velocity
ImplicitCharges
IndependentFragmentGrids
IndependentFragmentGrids_IndividualZeroInstances
IndependentFragmentGrids_IntegrationTest
IndependentFragmentGrids_Sole_NN_Calculation
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
MoreRobust_FragmentAutomation
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PdbParser_setsAtomName
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
Rewrite_FitPartialCharges
RotateToPrincipalAxisSystem_UndoRedo
SaturateAtoms_findBestMatching
SaturateAtoms_singleDegree
StoppableMakroAction
Subpackage_CodePatterns
Subpackage_JobMarket
Subpackage_LinearAlgebra
Subpackage_levmar
Subpackage_mpqc_open
Subpackage_vmg
Switchable_LogView
ThirdParty_MPQC_rebuilt_buildsystem
TrajectoryDependenant_MaxOrder
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
TremoloParser_setsAtomName
Ubuntu_1604_changes
stable
|
Name
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Size
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Rev |
Age
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Author
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Last Change |
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../
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Berendsen.cpp
|
3.3 KB
|
f73351
|
11 years
|
FrederikHeber |
FIX: Some Thermostats would cause NaN on zero temperature.
- …
|
|
Berendsen.hpp
|
1.1 KB
|
56f73b
|
14 years
|
FrederikHeber |
Added config.h also to all header files, code check test ascertain …
|
|
GaussianThermostat.cpp
|
4.1 KB
|
94d5ac6
|
12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
|
|
GaussianThermostat.hpp
|
1.3 KB
|
56f73b
|
14 years
|
FrederikHeber |
Added config.h also to all header files, code check test ascertain …
|
|
Langevin.cpp
|
4.8 KB
|
94d5ac6
|
12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
|
|
Langevin.hpp
|
1.3 KB
|
6625c3
|
14 years
|
FrederikHeber |
Removed atom_trajectoryparticle*, replaced by AtomInfo class now …
|
|
NoseHoover.cpp
|
3.9 KB
|
94d5ac6
|
12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
|
|
NoseHoover.hpp
|
1.3 KB
|
56f73b
|
14 years
|
FrederikHeber |
Added config.h also to all header files, code check test ascertain …
|
|
NoThermostat.cpp
|
1.9 KB
|
94d5ac6
|
12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
|
|
NoThermostat.hpp
|
940 bytes
|
56f73b
|
14 years
|
FrederikHeber |
Added config.h also to all header files, code check test ascertain …
|
|
Thermostat.cpp
|
1.6 KB
|
94d5ac6
|
12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
|
|
Thermostat.hpp
|
1.2 KB
|
6f0841
|
13 years
|
FrederikHeber |
Shifted all modules related to atoms into own subfolder src/Atom/
- …
|
|
ThermoStatContainer.cpp
|
4.0 KB
|
f73351
|
11 years
|
FrederikHeber |
FIX: Some Thermostats would cause NaN on zero temperature.
- …
|
|
ThermoStatContainer.hpp
|
889 bytes
|
4882d5
|
12 years
|
FrederikHeber |
Rewrote VerletIntegrationAction to diminish dependence on ForceMatrix. …
|
|
Woodcock.cpp
|
3.3 KB
|
f73351
|
11 years
|
FrederikHeber |
FIX: Some Thermostats would cause NaN on zero temperature.
- …
|
|
Woodcock.hpp
|
1.1 KB
|
56f73b
|
14 years
|
FrederikHeber |
Added config.h also to all header files, code check test ascertain …
|
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