DISTANCE_FUNCTION

Section to define functions between two distances as collective variables. The function is defined as d1+coeff*d2 [Edit on GitHub]

Subsections

• POINT

Keywords

• ATOMS

• COEFFICIENT

• PBC

Keyword descriptions

ATOMS

Type: integer[4]
Aliases: POINTS
Usage: ATOMS {integer} {integer} {integer} {integer}

Description: Specifies the indexes of atoms/points for the two bonds d1=(1-2) d2=(3-4).

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COEFFICIENT

Type: real
Usage: COEFFICIENT {real}

Description: Specifies the coefficient in the function for the constraint. -1.0 has to be used for distance difference, 1.0 for distance addition

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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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