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: logical = F 

Lone keyword: T

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: logical = F 

Lone keyword: T

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: logical = F 

Lone keyword: T

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: integer = 1234 

Usage: LEVY_SEED

Initial seed for the (pseudo)random number generator that controls Levy walk for bead positions. [Edit on GitHub]

LEVY_TEMP_FACTOR: real = 1.00000000E+000 : 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: logical = F 

Lone keyword: T

add gaussian noise to the positions of the beads [Edit on GitHub]

THERMOSTAT_SEED: integer = 12345 

Usage: THERMOSTAT_SEED

Initial seed for the (pseudo)random number generator that controls the PILE and PIGLET thermostats. [Edit on GitHub]

VELOCITY_QUENCH: logical = F 

Lone keyword: T

set the initial velocities to zero [Edit on GitHub]

VELOCITY_SCALE: logical = F 

Lone keyword: T

scale initial velocities to the temperature given in MOTION%PINT%TEMP [Edit on GitHub]