Keywords¶
Links to manual entries¶
hybrid:
Summary of all keywords¶
Engine Hybrid¶
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.
Committee- Type
Block
- Description
Settings for using the hybrid engine as a committee. The factors and region for each engine must be the same. When committee is enabled the standard deviation is also reported as the uncertainty.
Enabled- Type
Bool
- Default value
No
- Description
Enable committee
Energy- Type
Block
- Description
This block is there to construct the energy.
DynamicFactors- Type
Multiple Choice
- Default value
Default
- Options
[Default, UseLowestEnergy, UseHighestEnergy]
- GUI name
Adjust factors
- Description
Default - use factors as set in the corresponding Term blocks; UseLowestEnergy - set all factors to 0 except for that of the engine with the lowest energy, which is set to 1; UseHighestEnergy - set all factors to 0 except for that of the engine with the highest energy, which is set to 1. The last two options make sense only for non-QMMM hybrid calculation (that is, if the QMMM block is not present) and only when using engines whose energies can be compared directly.
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.
GuessAttributesOnce- Type
Bool
- Default value
Yes
- Description
If any ForceField subengines are defined, and if automatic atom typing is possible, then the atom typing is done at the level of the Hybrid engine, and not of the ForceField subengines. This ensures that the same atom types and charges are used in each subsystem, so that pair energy terms that should cancel, will cancel. If set to False, then for each energy term the atom types and charges of the subsystem will be determined separately.
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.