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

Type: integer[ ]
Repeatable: yes
Usage: ATOMS {integer} {integer} {integer} {integer}

Description: Specifies the indexes of atoms defining the geometrical center

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TYPE

Type: enum
Default: GEO_CENTER
Usage: type (GEO_CENTER|FIX_POINT)

Description: Chooses the type of geometrical point

Valid values:

• GEO_CENTER Computes the geometrical center of the listed atoms

• FIX_POINT Defines a fixed point in space

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WEIGHTS

Type: real[ ]
Repeatable: yes
Usage: WEIGHTS {real} {real} {real} {real}

Description: Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom

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XYZ

Type: real[3]
Default: [bohr]
Usage: XYZ {real} {real} {real}

Description: Specifies the xyz of the fixed point (if the case)

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