FLEXIBLE_PARTITIONING
This section sets up flexible_partitioning [Edit on GitHub]
Keywords
Keyword descriptions
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). [Edit on GitHub]
CENTRAL_ATOM
Type: integer
Usage: CENTRAL_ATOM {integer}
Description: Specifies the central atom. [Edit on GitHub]
INNER_ATOMS
Type: integer[ ]
Usage: INNER_ATOMS {integer} {integer} .. {integer}
Description: Specifies the list of atoms that should remain close to the central atom. [Edit on GitHub]
INNER_RADIUS
Type: real
Default: [angstrom]
Usage: INNER_RADIUS {real}
Description: radius of the inner wall [Edit on GitHub]
OUTER_ATOMS
Type: integer[ ]
Usage: OUTER_ATOMS {integer} {integer} .. {integer}
Description: Specifies the list of atoms that should remain far from the central atom. [Edit on GitHub]
OUTER_RADIUS
Type: real
Default: [angstrom]
Usage: OUTER_RADIUS {real}
Description: radius of the outer wall [Edit on GitHub]
SMOOTH_WIDTH
Type: real
Default: 1.05835442E-002 [angstrom]
Usage: SMOOTH_WIDTH 0.2
Description: Sets the width of the smooth counting function. [Edit on GitHub]
STRENGTH
Type: real
Default: 1.00000000E+000
Usage: STRENGTH 1.0
Description: Sets the force constant of the repulsive harmonic potential [Edit on GitHub]
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 [Edit on GitHub]