POINT

Section can be repeated.

Enables the possibility to use geometrical centers instead of single atoms to define colvars [Edit on GitHub]

Keywords

• ATOMS

• TYPE

• WEIGHTS

• XYZ

Keyword descriptions

ATOMS: integer[ ]

Keyword can be repeated.

Usage: ATOMS {integer} {integer} {integer} {integer}

Specifies the indexes of atoms defining the geometrical center [Edit on GitHub]

TYPE: enum = GEO_CENTER

Usage: type (GEO_CENTER|FIX_POINT)

Valid values:

• GEO_CENTER Computes the geometrical center of the listed atoms

• FIX_POINT Defines a fixed point in space

Chooses the type of geometrical point [Edit on GitHub]

WEIGHTS: real[ ]

Keyword can be repeated.

Usage: WEIGHTS {real} {real} {real} {real}

Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom [Edit on GitHub]

XYZ: real[3] = [bohr]

Usage: XYZ {real} {real} {real}

Specifies the xyz of the fixed point (if the case) [Edit on GitHub]