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

Keywords

Keyword descriptions

ATOMS: integer[2]

Aliases: POINTS

Usage: ATOMS {integer} {integer}

Specifies the index of the atoms/points A and B. [Edit on GitHub]

COMPONENT_A: enum = XYZ

Usage: AXIS (XYZ | X | Y | Z | XY| XZ | YZ)

Valid values:

  • XYZ

  • X

  • Y

  • Z

  • XY

  • XZ

  • YZ

Define the component of the position vector which will be used as a colvar for atom A. [Edit on GitHub]

COMPONENT_B: enum = XYZ

Usage: AXIS (XYZ | X | Y | Z | XY| XZ | YZ)

Valid values:

  • XYZ

  • X

  • Y

  • Z

  • XY

  • XZ

  • YZ

Define the component of the position vector which will be used as a colvar for atom B. [Edit on GitHub]

PBC: logical = T

Lone keyword: T

Usage: PBC

Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not. [Edit on GitHub]