Action_Thermostats
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
Candidate_v1.7.0
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
stable
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Last change
on this file since b10593 was 51662a, checked in by Frederik Heber <heber@…>, 9 years ago |
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Added Example with partial charge fitting to water molecule.
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Property mode
set to
100644
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File size:
267 bytes
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| 1 | particles {
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| 2 | particle: particle_type=H1, element_name=H, sigma=0, epsilon=0, sigma14=0, epsilon14=0, mass=0, free=3, charge=-0.4097309307;
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| 3 | particle: particle_type=O1, element_name=O, sigma=0, epsilon=0, sigma14=0, epsilon14=0, mass=0, free=3, charge=0.9133840082;
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| 4 | }
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