QPARM

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

Subsections

• POINT

Keywords

• ATOMS_FROM

• ATOMS_TO

• INCLUDE_IMAGES

• L

• RCUT

• RSTART

Keyword descriptions

ATOMS_FROM: integer

Keyword can be repeated.

Aliases: POINTS_FROM

Usage: ATOMS_FROM {integer} {integer} ..

Specify indexes of atoms/points building the coordination variable. [Edit on GitHub]

ATOMS_TO: integer

Keyword can be repeated.

Aliases: POINTS_TO

Usage: ATOMS_TO {integer} {integer} ..

Specify indexes of atoms/points building the coordination variable. [Edit on GitHub]

INCLUDE_IMAGES: logical = F

Lone keyword: T

Usage: INCLUDE_IMAGES

Whether to include periodic images of ATOMS_TO into the neighbor list. [Edit on GitHub]

L: integer

Usage: L {integer}

Specifies the L spherical harmonics from Ylm. [Edit on GitHub]

RCUT: real = [angstrom]

Usage: RCUT {real}

Specifies the distance cutoff for neighbors. Cutoff function is exactly zero for all neighbors beyond RCUT. [Edit on GitHub]

RSTART: real = [angstrom]

Usage: RSTART {real}

Specifies the distance cutoff for neighbors. Cutoff function is exactly 1 for all neighbors closer than RSTART. [Edit on GitHub]