INIT

Controls the initialization if the beads are not present [Edit on GitHub]

Keywords

CENTROID_SPEED
LEVY_CORRELATED
LEVY_POS_SAMPLE
LEVY_SEED
LEVY_TEMP_FACTOR
RANDOMIZE_POS
THERMOSTAT_SEED
VELOCITY_QUENCH
VELOCITY_SCALE

Keyword descriptions

CENTROID_SPEED

Type: logical
Default: F
Lone keyword: T

Description: adds random velocity component to the centroid modes (useful to correct for the averaging out of the speed of various beads)

[Edit on GitHub]

LEVY_CORRELATED

Type: logical
Default: F
Lone keyword: T

Description: Use the same Levy path for all atoms, though with mass-dependent variances (might help at very low T)

[Edit on GitHub]

LEVY_POS_SAMPLE

Type: logical
Default: F
Lone keyword: T

Description: Sample bead positions assuming free particle behavior (performs a Levy random walk of length P around the classical position of each atom at the physical temperature defined in PINT%TEMP)

[Edit on GitHub]

LEVY_SEED

Type: integer
Default: 1234
Usage: LEVY_SEED

Description: Initial seed for the (pseudo)random number generator that controls Levy walk for bead positions.

[Edit on GitHub]

LEVY_TEMP_FACTOR

Type: real
Default: 1.00000000E+000

Description: Multiplicative correction factor for the temperature at which the Levy walk is performed (correction is due to the interactions that modify the spread of a free particle)

[Edit on GitHub]

RANDOMIZE_POS

Type: logical
Default: F
Lone keyword: T

Description: add gaussian noise to the positions of the beads

[Edit on GitHub]

THERMOSTAT_SEED

Type: integer
Default: 12345
Usage: THERMOSTAT_SEED

Description: Initial seed for the (pseudo)random number generator that controls the PILE and PIGLET thermostats.

[Edit on GitHub]

VELOCITY_QUENCH

Type: logical
Default: F
Lone keyword: T

Description: set the initial velocities to zero