Keywords¶
Summary of all keywords¶
AllowMissingParametersType: Bool Default value: No Description: When parameters are not found for bonds, angles, dihedrals, or inversions, the first entry in the database will be used.
AntechamberIntegrationType: Bool Default value: No GUI name: Automatic atom typing Description: EXPERIMENTAL: Use the Antechamber program to automatically determine atom types for the GAFF force field. This may run a geometry optimization with MOPAC under the hood in order to determine the charges (see keyword AntechamberTask), which might not work for very large systems.
AntechamberTaskType: Multiple Choice Default value: GeometryOptimization Options: [GeometryOptimization, SinglePoint] Description: If antechamber is envoked to guess atomtypes and charges (GAFF force field), select the task for charge guessing with MOPAC
APPLE&PType: Block Description: Options for the APPLE&P force field. LongRangeCorrectionType: Bool Default value: Yes GUI name: Add long-range correction Description: Add a long-range dispersion correction to the energy and pressure for 3D-periodic systems. This correction should be enabled only for a homogeneous liquid. MuMu14ScalingType: Float Default value: 1.0 GUI name: Mu-Mu 3rd-neighbor scaling Description: Scaling factor for dipole-dipole interactions between atoms connected to 3rd order (via a dihedral). QMu14ScalingType: Float Default value: 0.8 GUI name: Q-Mu 3rd-neighbor scaling Description: Scaling factor for charge-dipole interactions between atoms connected to 3rd order (via a dihedral). QQ14ScalingType: Float Default value: 0.8 GUI name: Q-Q 3rd-neighbor scaling Description: Scaling factor for charge-charge interactions between atoms connected to 3rd order (via a dihedral). RD14ScalingType: Float Default value: 1.0 GUI name: RD 3rd-neighbor scaling Description: Scaling factor for repulsion/dispersion interactions between atoms connected to 3rd order (via a dihedral).
BondsUsageType: Multiple Choice Default value: Auto Options: [Input, None, Guess, Auto] Description: Controls what bonds are used by the engine. The choice auto means: guess in case there are no bonds. Guessing only happens at the first MD step, or first geometry optimization step.
CheckDuplicateRulesType: Bool Default value: Yes Description: The database could contain duplicate entries. For torsions this is a feature, and the potentials will be added. For all other terms this is no allowed, and if detected the program stops. One should fix the database or set the checking to false. As always the last entry will be used.
DipoleConvergenceThresholdType: Float Default value: 1e-06 Unit: a.u. Description: Convergence criterion for induced point dipoles, in atomic units. When the length of every atomic delta_mu vector between two iterations becomes below the tolerance, the procedure is considered converged.
DoChargeCheckType: Bool Default value: No Description: Check that the sum of atomic (partial) charges equals the total charge of the system.
EnergyTermsType: Block Description: expert key, that allows you to disable specific energy terms. AngleType: Bool Default value: Yes Description: Whether to use angle (bend) energy. CoulombType: Bool Default value: Yes Description: Whether to use coulomb energy. DispersionType: Bool Default value: Yes Description: Whether to use dispersion energy. InversionType: Bool Default value: Yes Description: Whether to use inversion energy. StretchType: Bool Default value: Yes Description: Whether to use stretch energy. TorsionType: Bool Default value: Yes Description: Whether to use torsion energy.
EwaldSummationType: Block Description: Configures the details of the particle mesh Ewald (PME) summation of the Coulomb interaction. AlphaType: Float Default value: -1.0 Unit: 1/Angstrom Description: This parameter shifts the workload from real space (smaller alpha) to reciprocal space (larger alpha). Using a larger [Alpha] without decreasing [GridSpacing] may increase the error in the reciprocal-space contribution. Set to zero to disable the reciprocal-space Ewald part. Negative value means the [Alpha] will be determined automatically from the [Tolerance] and [RealSpaceCutoff] values. EnabledType: Bool Default value: Yes Description: Set to false to use real-space pair summation instead of the Ewald, which is the default and the only option for molecules, 1D and 2D periodic systems. GridSpacingType: Float Default value: 0.5 Unit: Angstrom Description: Grid spacing in the particle mesh Ewald method. Smaller grid spacing will make the reciprocal energy calculation more accurate but slower. Using a larger [Alpha] value may require a smaller GridSpacing to be accurate. RealSpaceCutoffType: Float Default value: 0.0 Unit: Angstrom Description: Set the cutoff value for the real-space summation. Zero means the internal defaults will be used depending on the [Alpha] (if Alpha=0 then the cutoff will be set to 50 Bohr, otherwise to 20 Bohr). ToleranceType: Float Default value: 1e-10 Description: Value of the error function that should be used to determine the cutoff radius for real-space Ewald summation if [Alpha] is set on input. Alternatively, if the [RealSpaceCutoff] is set but [Alpha] is not then the [Tolerance] value affects the [Alpha]. Larger values will make the real-space summation faster but less accurate.
ForceFieldFileType: String Default value: GUI name: Force field library Description: Path to the force field parameter file
ForceFieldPatchFileType: String Default value: GUI name: Force field patch file Description: Path to the force field patch parameter file (additional parameters, missing from main file). Cannot be used when atomtypes are guessed.
GuessChargesType: Bool Default value: No Description: Use another engine to calculate/guess the charges to be used by the force field.
GuessChargesConfigType: Block Description: Guess charges to be used by the forcefield EngineTypeType: String Default value: dftb Description: Engine that can calculate or guess charges
LinearizationEnergyForRepulsionType: Float Default value: 3.0 Unit: Hartree Description: The Lennard-Jones potential becomes extremely repulsive at short distances. The distance is determined where the potential reaches this threshold, for smaller distances a linear expression is used, reducing the repulsion.
LoadChargesType: Block Description: Load charges from a file to be used as forcefield charges FileType: String Description: Name of the (kf) file SectionType: String Default value: AMSResults Description: Section name of the kf file VariableType: String Default value: Charges Description: variable name of the kf file
NeighborListSkinType: Float Default value: 2.5 Unit: Angstrom Description: Thickness of the buffer region added to the NonBondedCutoff when building a neighbor list.
NonBondedCutoffType: Float Default value: 15.0 Unit: Angstrom Description: Distance beyond which the non-bonded pair interactions (Coulomb and Van der Waals) will be ignored. The interactions are smoothly damped starting from 0.9*NonBondedCutoff. Has no effect on the Coulomb term for periodic systems, as Ewald summation is used.
TaperPairInteractionsType: Bool Default value: Yes Description: Smooth non-bonded pair interactions in the distance range between 90% and 100% of the [NonBondedCutoff] to avoid energy and force jump near the cutoff.
TypeType: Multiple Choice Default value: UFF Options: [UFF, Amber95, GAFF, Tripos5.2, APPLE&P, UserDefined] Description: Type of force field to be used
UFFType: Block Description: Option for the UFF force filed. AtomTypesFileType: String Default value: mmatomtypes_db Description: Expert option: Select the file that defines how UFF determines the atom types DatabaseType: String Default value: general_db Description: Expert option: Select the file that defines the UFF parameters per atom type ElementsFileType: String Default value: elements_db Description: Expert option: Select the file that defines the elements known to UFF LibraryType: Multiple Choice Default value: UFF Options: [UFF, UFF4MOF, UFF4MOF-II] GUI name: Force field library Description: Selects the used parameter library.
VerbosityType: Multiple Choice Default value: Silent Options: [Silent, Normal, Verbose, VeryVerbose] Description: Controls the verbosity of the engine.