QPARM

Section to define the Q parameter (crystalline order parameter) as a collective variable. [Edit on GitHub]

Subsections

Keywords

ATOMS_FROM

Type: integer[ ]
Repeatable: yes
Aliases: POINTS_FROM
Usage: ATOMS_FROM {integer} {integer} ..

Description: Specify indexes of atoms/points building the coordination variable.

ATOMS_TO

Type: integer[ ]
Repeatable: yes
Aliases: POINTS_TO
Usage: ATOMS_TO {integer} {integer} ..

Description: Specify indexes of atoms/points building the coordination variable.

INCLUDE_IMAGES

Type: logical
Default: F
Lone keyword: T
Usage: INCLUDE_IMAGES

Description: Whether to include periodic images of ATOMS_TO into the neighbor list.

Type: integer
Usage: L {integer}

Description: Specifies the L spherical harmonics from Ylm.

RCUT

Type: real
Default: [angstrom]
Usage: RCUT {real}

Description: Specifies the distance cutoff for neighbors. Cutoff function is exactly zero for all neighbors beyond RCUT.

RSTART

Type: real
Default: [angstrom]
Usage: RSTART {real}

Description: Specifies the distance cutoff for neighbors. Cutoff function is exactly 1 for all neighbors closer than RSTART.