FLEXIBLE_PARTITIONING

This section sets up flexible_partitioning [Edit on GitHub]

Subsections

Keywords

BIAS

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

Description: If a bias potential counter-acting the weight term should be applied (recommended).

CENTRAL_ATOM

Type: integer
Usage: CENTRAL_ATOM {integer}

Description: Specifies the central atom.

INNER_ATOMS

Type: integer[ ]
Usage: INNER_ATOMS {integer} {integer} .. {integer}

Description: Specifies the list of atoms that should remain close to the central atom.

INNER_RADIUS

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

Description: radius of the inner wall

OUTER_ATOMS

Type: integer[ ]
Usage: OUTER_ATOMS {integer} {integer} .. {integer}

Description: Specifies the list of atoms that should remain far from the central atom.

OUTER_RADIUS

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

Description: radius of the outer wall

SMOOTH_WIDTH

Type: real
Default: 1.05835442E-002 [angstrom]
Usage: SMOOTH_WIDTH 0.2

Description: Sets the width of the smooth counting function.

STRENGTH

Type: real
Default: 1.00000000E+000
Usage: STRENGTH 1.0

Description: Sets the force constant of the repulsive harmonic potential

TEMPERATURE

Type: real
Default: 9.47323944E+007 [K]
Usage: TEMPERATURE 300

Description: Sets the temperature parameter that is used in the baising potential. It is recommended to use the actual simulation temperature