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
APPLEnPType: Block Description: Option for the APPLEnP force filed. ThirdNeighborScalingType: Float Default value: 0.8 Description: Scaling factor for non-bonded 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.
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 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 [Tolerance]. 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. 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
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.
TypeType: Multiple Choice Default value: UFF Options: [UFF, Amber95, GAFF, Tripos5.2, 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.