Keywords¶
Summary of all keywords¶
AllowSanityCheckWarningsType: Bool Default value: No Description: Sanity checks will be performed on the setup. If this option is on, only warnings are printed. If not the program will stop on warnings.
CappingType: Block Description: This block is about capping details. Capping occurs with hydrogen atoms when a bond is broken between an atom inside the region and one outside. AllowHighBondOrdersType: Bool Default value: No Description: Allows capping of interregional aromatic, double and triple bonds. This is normally not a good idea, since the capping is done with hydrogen atoms. AtomicInfoForCappingAtomType: String Default value: ForceField.Type=H_ ForceField.Charge=0.0 Description: The AtomicInfo for the capping atoms. Typically a string like ForceField.Type=X much like forcefield info is entered in the System block for normal atoms. CappingElementType: String Default value: H Description: The element to be used for capping. The hydrogen atom has the advantage that it is very small. CheckCappingType: Bool Default value: Yes Description: The same outside atom can be involved in multiple capping coordinate definitions. This is not a good idea, and this will not be accepted by using this check. DistanceType: Float Default value: -1.0 Description: A negative value means automatic. In that case the sum of covalent radii is used OptionType: Multiple Choice Default value: Fixed Options: [Fractional, Fixed] GUI name: Capping option Description: The capping atom is always along the broken bond vector. The bond distance between the capping atom and the two atoms are obtained from covalent radii, let us call them D1H and D2H. With option=Fractional the capping is on the bond vector with the fraction D1H/(D1H+D2H). With the Fixed option it at the distance D1H from atom 1. A distance of zero always means the coordinate of the inside atom.
EnergyType: Block Description: This block is there to construct the energy. TermType: Block Recurring: True Description: This block is there to construct the energy term. Can have multiple occurrences ChargeType: Float Default value: 0.0 Description: Net charge to be used for this energy term. EngineIDType: String Description: Identifier for the engine FactorType: Float Default value: 1.0 Description: RegionType: String Description: Identifier for the region UseCappingAtomsType: Bool Default value: Yes Description: Whether to use capping for broken bonds
EngineType: Block Recurring: True Description: The input for the computational (sub) engine. The header of the block determines the type of the engine. An optional second word in the header serves as the EngineID, if not present it defaults to the engine name. Currently it is not allowed to have a Hybrid engine as a sub engine.
QMMMType: Block Description: This block is there to identify the QMMM engines. EmbeddingType: Multiple Choice Default value: Electrostatic Options: [Mechanical, Electrostatic] Description: Determines how the QM region is embedded into the MM region. Mechanical embedding embedding can also be achieved using the Energy%Terms keywords, but the common case of a two region mechanical QM/MM embedding is easier to set up using this keyword. MMChargeType: Float Default value: 0.0 Description: Net charge to be used for the MM region. MMEngineIDType: String Description: Identifier for the MM engine QMChargeType: Float Default value: 0.0 Description: Net charge to be used for the QM region. QMEngineIDType: String Description: Identifier for the QM engine QMRegionType: String Description: Identifier for the QM region. The rest of the system is considered the MM region. UseCappingAtomsType: Bool Default value: Yes Description: Whether to use capping for broken bonds.
RestartSubEnginesType: Bool Default value: Yes Description: Save all the results of the subengines and pass those in a next geometry step or MD step.
TweakRequestForSubEnginesType: Bool Default value: Yes Description: Only request what is really needed, gradients and charges.