- Timestamp:
- Aug 17, 2010, 12:43:04 PM (14 years ago)
- Branches:
- 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
- Children:
- 49a136
- Parents:
- ba9f5b
- File:
-
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README
rba9f5b r8e463e 1 <<<<<<< HEAD 2 # Project: Molecuilder 1 # Project: MoleCuilder 3 2 # 4 3 # heber@ins.uni-bonn.de 5 4 6 Mole cuilder5 MoleCuilder 7 6 8 ... is a tool that started as a mean to edit pcp configuration files (adding/ remvoing groups of atoms, measuring bond lengths and so forth) and has grown into the many-body fragmentation test base of a new method coined BOSSANOVA (Bond Order diSSection in an ANOVA (ANalysis Of VAriance) -like fashion). It spills out configuration files for each fragment and includes joining and analyzing programs, to put together the partial energies and forces of each fragment to the total energy and forces. It allows for a complete Born-Oppenheimer molecular dynamics run.9 ======= 10 # Project: ParallelCarParrinello 11 # Jan Hamaekers 12 # Frederik Heber 13 # 2005 14 # 15 # File: README 7 ... is a tool that started as a mean to edit pcp configuration files (adding/ 8 removing groups of atoms, measuring bond lengths and so forth), grew forth into 9 a many-body fragmentation test base of a new method coined BOSSANOVA (Bond 10 Order diSSection in an ANOVA (ANalysis Of VAriance) - like fashion). It spilled 11 out configuration files for each fragment and included joining and analyzing 12 programs, to put together the partial energies and forces of each fragment to 13 the total energy and forces. Since then it has evolved into a complete toolbox 14 for creating molecular systems and worlds. 16 15 17 Electronic Structure PACKage18 19 Is a collection of mathematical-physical programs to calculate via various ab-initio methods20 such as density functional theory or Hartree-Fock electronic(-magnetic) properties including21 the molecular (Car&Parrinello) dynamics of a many electron system. Especially, the linear22 response of the system to a external magnetic field in a perturbation approach in terms of23 susceptibility and chemical shielding is implemented via the Density Functional Perturbation24 Theory. It was developed mainly by Jan Hamaekers (pcp) with additional code by Frederik Heber25 (dfpt part in pcp) and also Ralf Wildenhuis (Gauss) at the Institute for Numerical Simulation26 at the University of Bonn[1].27 28 29 >>>>>>> FETCH_HEAD30 16 31 17 INSTALLATION NOTES 32 18 ================== 33 19 34 <<<<<<< HEAD35 20 The following packages are needed 36 21 * GCC or alike 37 22 * GSL (GNU Scientific Library, available at http://www.gnu.org/software/gsl) 38 23 * Boost 1.4 or newer 39 =======40 In general gcc or alike is needed to compile the sources, for more specific demands see the README files in the sub directory of each package part.41 24 42 25 LINKS 43 26 ===== 44 27 [1] http://www.ins.uni-bonn.de/ 45 >>>>>>> FETCH_HEAD
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