Type: ffx.crystal.SpaceGroup Default: P1 Definition: This property defines the crystal space group used during structural manipulations and force field calculations.
Unit Cell and Space Group
SpaceGroup
Details
a-axis
Details
Type: Double Default: None Definition: Sets the value of the a-axis length for a crystal unit cell, or, equivalently, the X-axis length for a periodic box (Angstroms).
alpha
Details
Type: Double Default: 90.0 Definition: Sets the value of the α-angle of a crystal unit cell, i.e., the angle between the b-axis and c-axis of a unit cell, or, equivalently, the angle between the Y-axis and Z-axis of a periodic box.
b-axis
Details
Type: Double Default: A-Axis Definition: Sets the value of the b-axis length for a crystal unit cell, or, equivalently, the Y-axis length for a periodic box (Angstroms).
beta
Details
Type: Double Default: Alpha Definition: Sets the value of the β-angle of a crystal unit cell, i.e., the angle between the a-axis and c-axis of a unit cell, or, equivalently, the angle between the X-axis and Z-axis of a periodic box.
c-axis
Details
Type: Double Default: A-Axis Definition: Sets the value of the c-axis length for a crystal unit cell, or, equivalently, the Z-axis length for a periodic box (Angstroms).
gamma
Details
Type: Double Default: Alpha Definition: Sets the value of the γ-angle of a crystal unit cell, i.e., the angle between the a-axis and b-axis of a unit cell, or, equivalently, the angle between the X-axis and Y-axis of a periodic box.