Keywords¶

Engine GFNFF¶

Accuracy

Type:

Float

Default value:

1.0

Description:

Expert option: GFNFF accuracy parameter. Several thresholds within GFNFF depend on this accuracy parameter. Must be a positive number. Smaller values of Accuracy will result in larger distance thresholds.

EwaldTolerance

Type:

Float

Default value:

1e-08

Description:

Expert option: Value of the error function that should be used to determine the cutoff radius for real-space Ewald summation if [Alpha] is set on input. Alternatively, if the [RealSpaceCutoff] is set but [Alpha] is not then the [Tolerance] value affects the [Alpha]. Larger values will make the real-space summation faster but less accurate.

ForceFieldFile

Type:

String

Default value:

GUI name:

GFNFF parameter file

Description:

Path to a GFNFF parameter file

Type

Type:

Multiple Choice

Default value:

AngewChem2020_2

Options:

[AngewChem2020, AngewChem2020_1, AngewChem2020_2, FromFile]

Description:

Type of GFNFF to be used