Keywords¶
Summary of all keywords¶
AllowMissingParameters
Type: 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.
AntechamberIntegration
Type: 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.
AntechamberTask
Type: 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
APPLEnP
Type: Block Description: Option for the APPLEnP force filed. ThirdNeighborScaling
Type: Float Default value: 0.8 Description: Scaling factor for non-bonded interactions between atoms connected to 3rd order (via a dihedral).
BondsUsage
Type: 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.
CheckDuplicateRules
Type: 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.
DoChargeCheck
Type: Bool Default value: No Description: Check that the sum of atomic (partial) charges equals the total charge of the system.
EnergyTerms
Type: Block Description: expert key, that allows you to disable specific energy terms. Angle
Type: Bool Default value: Yes Description: Whether to use angle (bend) energy. Coulomb
Type: Bool Default value: Yes Description: Whether to use coulomb energy. Dispersion
Type: Bool Default value: Yes Description: Whether to use dispersion energy. Inversion
Type: Bool Default value: Yes Description: Whether to use inversion energy. Stretch
Type: Bool Default value: Yes Description: Whether to use stretch energy. Torsion
Type: Bool Default value: Yes Description: Whether to use torsion energy.
EwaldSummation
Type: Block Description: Configures the details of the particle mesh Ewald (PME) summation of the Coulomb interaction. Alpha
Type: 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]. Enabled
Type: 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. GridSpacing
Type: 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. RealSpaceCutoff
Type: 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). Tolerance
Type: 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.
ForceFieldFile
Type: String Default value: GUI name: Force field library Description: Path to the force field parameter file
ForceFieldPatchFile
Type: 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.
GuessCharges
Type: Bool Default value: No Description: Use another engine to calculate/guess the charges to be used by the force field.
GuessChargesConfig
Type: Block Description: Guess charges to be used by the forcefield EngineType
Type: String Default value: dftb Description: Engine that can calculate or guess charges
LinearizationEnergyForRepulsion
Type: 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.
LoadCharges
Type: Block Description: Load charges from a file to be used as forcefield charges File
Type: String Description: Name of the (kf) file Section
Type: String Default value: AMSResults Description: Section name of the kf file Variable
Type: String Default value: Charges Description: variable name of the kf file
NonBondedCutoff
Type: 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.
Type
Type: Multiple Choice Default value: UFF Options: [UFF, Amber95, GAFF, Tripos5.2, UserDefined] Description: Type of force field to be used
UFF
Type: Block Description: Option for the UFF force filed. AtomTypesFile
Type: String Default value: mmatomtypes_db Description: Expert option: Select the file that defines how UFF determines the atom types Database
Type: String Default value: general_db Description: Expert option: Select the file that defines the UFF parameters per atom type ElementsFile
Type: String Default value: elements_db Description: Expert option: Select the file that defines the elements known to UFF Library
Type: Multiple Choice Default value: UFF Options: [UFF, UFF4MOF, UFF4MOF-II] GUI name: Force field library Description: Selects the used parameter library.
Verbosity
Type: Multiple Choice Default value: Silent Options: [Silent, Normal, Verbose, VeryVerbose] Description: Controls the verbosity of the engine.