QTB

References: Brieuc2016

Controls the QTB-PILE thermostat. Needs the exact harmonic integrator [Edit on GitHub]

Subsections

• RNG_INIT

Keywords

• FP

• LAMBCUT

• LAMBDA

• NF

• TAU

• TAUCUT

• THERMOSTAT_ENERGY

Keyword descriptions

FP: integer = 1

Usage: FP {integer}

Defines which version to use 0: f_P^(0), 1: f_P^(1) [Edit on GitHub]

LAMBCUT: real = 2.00000000E+000

Usage: LAMBCUT {real}

Scaling of cutoff freq. to ring polymer NM freq. [Edit on GitHub]

LAMBDA: real = 5.00000000E-001

Usage: LAMBDA {real}

Scaling of friction to ring polymer NM freq. [Edit on GitHub]

NF: integer = 128

Usage: NF {integer}

Number of points used for the convolution product. [Edit on GitHub]

TAU: real = 2.41888433E+001 [fs]

Usage: TAU {real}

Time constant for centroid motion. [Edit on GitHub]

TAUCUT: real = 1.20944216E-002 [fs]

Usage: TAUCUT {real}

Inverse of cutoff freq. for the centroid mode [Edit on GitHub]

THERMOSTAT_ENERGY: real = 0.00000000E+000

Usage: THERMOSTAT_ENERGY {real}

Thermostat energy for conserved quantity. Only useful in restart files. [Edit on GitHub]