XYZ_OUTERDIAG

Section to define the cross term (XA-XA(0))(XB-XB(0))+(XA-XA(0))(YB-YB(0)) or part of its components as a collective variable. The final term is given by the product of the components of A with the components of B. [Edit on GitHub]

Subsections

POINT

Keywords

ATOMS
COMPONENT_A
COMPONENT_B
PBC

Keyword descriptions

ATOMS

Type: integer[2]
Aliases: POINTS
Usage: ATOMS {integer} {integer}

Description: Specifies the index of the atoms/points A and B.

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COMPONENT_A

Type: enum
Default: XYZ
Usage: COMPONENT_A (XYZ | X | Y | Z | XY| XZ | YZ)

Description: Define the component of the position vector which will be used as a colvar for atom A.

Valid values:

XYZ
X
Y
Z
XY
XZ
YZ

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COMPONENT_B

Type: enum
Default: XYZ
Usage: COMPONENT_B (XYZ | X | Y | Z | XY| XZ | YZ)

Description: Define the component of the position vector which will be used as a colvar for atom B.

Valid values:

XYZ
X
Y
Z
XY
XZ
YZ

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PBC

Type: logical
Default: T
Lone keyword: T
Usage: PBC

Description: Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.

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