Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_levmar
Subpackage_mpqc_open
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
| Rev | Line | |
|---|
| [0b990d] | 1 | % Emacs should use -*- keyval -*- mode.
|
|---|
| 2 |
|
|---|
| 3 | h2o<Molecule>: (
|
|---|
| 4 | symmetry=c2v
|
|---|
| 5 | {atoms geometry} = {
|
|---|
| 6 | H [ 1.5 0.0 -0.3 ]
|
|---|
| 7 | O [ 0.0 0.0 1.0 ]
|
|---|
| 8 | }
|
|---|
| 9 | )
|
|---|
| 10 |
|
|---|
| 11 | he<Molecule>: (
|
|---|
| 12 | symmetry=c1
|
|---|
| 13 | {atoms geometry} = {
|
|---|
| 14 | He [ 0.0 0.0 0.0 ]
|
|---|
| 15 | }
|
|---|
| 16 | )
|
|---|
| 17 |
|
|---|
| 18 | molecule = $:h2o
|
|---|
| 19 |
|
|---|
| 20 | atominfo<AtomInfo>: ()
|
|---|
| 21 |
|
|---|
| 22 | solvent<BEMSolvent>: (
|
|---|
| 23 | solute = $:molecule
|
|---|
| 24 | surface<TriangulatedImplicitSurface>: (
|
|---|
| 25 | surface<TriangulatedSurface>: (
|
|---|
| 26 | verbose = yes
|
|---|
| 27 | )
|
|---|
| 28 | volume<ConnollyShape>: (
|
|---|
| 29 | molecule = $:molecule
|
|---|
| 30 | probe_radius = 2.6456173
|
|---|
| 31 | atominfo = $:atominfo
|
|---|
| 32 | )
|
|---|
| 33 | resolution = 0.5
|
|---|
| 34 | remove_short_edges = 1
|
|---|
| 35 | remove_slender_triangles = 1
|
|---|
| 36 | short_edge_factor = 0.4
|
|---|
| 37 | slender_triangle_factor = 0.2
|
|---|
| 38 | )
|
|---|
| 39 | dielectric_constant = 80.0
|
|---|
| 40 | )
|
|---|
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