RING_PUCKERING

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

Subsections

POINT

Keywords

ATOMS
COORDINATE

Keyword descriptions

ATOMS

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

Description: Specifies the indexes of atoms/points defining the ring. At least 4 Atoms are needed.

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COORDINATE

Type: integer
Default: 0
Usage: COORDINATE {integer}

Description: 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.

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