FLEXIBLE_PARTITIONING

This section sets up flexible_partitioning [Edit on GitHub]

Subsections

• CONTROL
• WEIGHTS

Keywords

• BIAS

• CENTRAL_ATOM

• INNER_ATOMS

• INNER_RADIUS

• OUTER_ATOMS

• OUTER_RADIUS

• SMOOTH_WIDTH

• STRENGTH

• TEMPERATURE

Keyword descriptions

BIAS: logical = T

Lone keyword: T

Usage: BIAS F

If a bias potential counter-acting the weight term should be applied (recommended). [Edit on GitHub]

CENTRAL_ATOM: integer

Usage: CENTRAL_ATOM {integer}

Specifies the central atom. [Edit on GitHub]

INNER_ATOMS: integer

Usage: INNER_ATOMS {integer} {integer} .. {integer}

Specifies the list of atoms that should remain close to the central atom. [Edit on GitHub]

INNER_RADIUS: real = [angstrom]

Usage: INNER_RADIUS {real}

radius of the inner wall [Edit on GitHub]

OUTER_ATOMS: integer

Usage: OUTER_ATOMS {integer} {integer} .. {integer}

Specifies the list of atoms that should remain far from the central atom. [Edit on GitHub]

OUTER_RADIUS: real = [angstrom]

Usage: OUTER_RADIUS {real}

radius of the outer wall [Edit on GitHub]

SMOOTH_WIDTH: real = 1.05835442E-002 [angstrom]

Usage: SMOOTH_WIDTH 0.2

Sets the width of the smooth counting function. [Edit on GitHub]

STRENGTH: real = 1.00000000E+000

Usage: STRENGTH 1.0

Sets the force constant of the repulsive harmonic potential [Edit on GitHub]

TEMPERATURE: real = 9.47323944E+007 [K]

Usage: TEMPERATURE 300

Sets the temperature parameter that is used in the baising potential. It is recommended to use the actual simulation temperature [Edit on GitHub]