PIGLET

References: Ceriotti2012

Controls the PI Generalized Langevin Equation thermostat. Needs the exact harmonic integrator [Edit on GitHub]

Subsections

• EXTRA_DOF
• RNG_INIT

Keywords

• MATRICES_FILE_NAME

• NEXTRA_DOF

• SMATRIX_INIT

• THERMOSTAT_ENERGY

Keyword descriptions

MATRICES_FILE_NAME: string = PIGLET.MAT

Filename containig the raw matrices from https://gle4md.org/index.html?page=matrix. [Edit on GitHub]

NEXTRA_DOF: integer = 8

Number of extra degrees of freedom to ensure markovian dynamics [Edit on GitHub]

SMATRIX_INIT: enum = CHOLESKY

Usage: SMATRIX_INIT (CHOLESKY|DIAGONAL)

Valid values:

• CHOLESKY

• DIAGONAL

Select algorithm to initialize piglet S-matrices [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]