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: integer[4]

Aliases: POINTS

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

Specifies the indexes of atoms/points for the two bonds d1=(1-2) d2=(3-4). [Edit on GitHub]

COEFFICIENT: real

Usage: COEFFICIENT {real}

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