RING_PUCKERING

Section to define general ring puckering collective variables. [Edit on GitHub]

Subsections

• POINT

Keywords

• ATOMS

• COORDINATE

Keyword descriptions

ATOMS: integer

Aliases: POINTS

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

Specifies the indexes of atoms/points defining the ring. At least 4 Atoms are needed. [Edit on GitHub]

COORDINATE: integer = 0

Usage: COORDINATE {integer}

Indicate the coordinate to be used. Follow the Cremer-Pople definition for a N ring. 0 is the total puckering variable Q, 2..[N/2] are puckering coordinates. -2..-[N/2-1] are puckering angles. [Edit on GitHub]