Keywords

Summary of all keywords

AllowSanityCheckWarnings
Type: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.
Capping
Type: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.
AllowHighBondOrders
Type: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.
AtomicInfoForCappingAtom
Type: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.
CappingElement
Type:String
Default value:H
Description:The element to be used for capping. The hydrogen atom has the advantage that it is very small.
CheckCapping
Type: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.
Distance
Type:Float
Default value:-1.0
Description:A negative value means automatic. In that case the sum of covalent radii is used
Option
Type: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.
Energy
Type:Block
Description:This block is there to construct the energy.
Term
Type:Block
Recurring:True
Description:This block is there to construct the energy term. Can have multiple occurrences
Charge
Type:Float
Default value:0.0
Description:Net charge to be used for this energy term.
EngineID
Type:String
Description:Identifier for the engine
Factor
Type:Float
Default value:1.0
Description:
Region
Type:String
Description:Identifier for the region
UseCappingAtoms
Type:Bool
Default value:Yes
Description:Whether to use capping for broken bonds
Engine
Type: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.
QMMM
Type:Block
Description:This block is there to identify the QMMM engines.
Embedding
Type: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.
MMCharge
Type:Float
Default value:0.0
Description:Net charge to be used for the MM region.
MMEngineID
Type:String
Description:Identifier for the MM engine
QMCharge
Type:Float
Default value:0.0
Description:Net charge to be used for the QM region.
QMEngineID
Type:String
Description:Identifier for the QM engine
QMRegion
Type:String
Description:Identifier for the QM region. The rest of the system is considered the MM region.
UseCappingAtoms
Type:Bool
Default value:Yes
Description:Whether to use capping for broken bonds.
RestartSubEngines
Type:Bool
Default value:Yes
Description:Save all the results of the subengines and pass those in a next geometry step or MD step.
TweakRequestForSubEngines
Type:Bool
Default value:Yes
Description:Only request what is really needed, gradients and charges.